
  Mrv0541 08141218032D          

 28 27  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9835   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001523

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)

> <INCHI_KEY>
RPXHXZNGZBHSMJ-UHFFFAOYSA-N

> <FORMULA>
C19H40NO7P

> <MOLECULAR_WEIGHT>
425.4972

> <EXACT_MASS>
425.254239151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44977400374853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.6407240964756653

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
108.21049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-hydroxy-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
