
  Mrv0541 08141218032D          

 26 25  0  0  0  0            999 V2000
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3171   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    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
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001522

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)

> <INCHI_KEY>
IZDRGPDUDLWAGR-UHFFFAOYSA-N

> <FORMULA>
C17H36NO7P

> <MOLECULAR_WEIGHT>
397.444

> <EXACT_MASS>
397.222939023

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.16257561393081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[3-(dodecanoyloxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.7515867664756657

> <ALOGPS_LOGS>
-3.52

> <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>
99.00849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-(dodecanoyloxy)-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
