Mrv0541 02231216092D          

 15 14  0  0  1  0            999 V2000
    3.2052    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.9378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    1.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    2.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941    1.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030    0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02364

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=O)(OCC)OC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=MOFCKRBDMJNCOC-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02414413553291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.071523761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.5419743240293733

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
241.1788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.187055762912153

> <JCHEM_PKA_STRONGEST_BASIC>
9.341594257788488

> <JCHEM_POLAR_SURFACE_AREA>
108.08000000000001

> <JCHEM_REFRACTIVITY>
51.37570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid

$$$$