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PUBCHEM-ZINC02046989

 MMsINC code: MMs02865211
Type: Neutral
Formula: C12H19N2O7P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC(C(O)=O)(C)C)(O)(O)=O
InChI:   InChI=1/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)

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Potential Energy
Epot(MMFF94)=-14.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.265 g/mol  logS: -0.2636  SlogP: -0.02238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139548  Sterimol/B1: 1.969  Sterimol/B2: 3.37131  Sterimol/B3: 4.32048
  Sterimol/B4: 10.2405  Sterimol/L: 12.7824 
 
 Surface and Volume Properties
  Accessible surface: 549.466  Positive charged surface: 329.787  Negative charged surface: 219.679  Volume: 280.375
  Hydrophobic surface: 203.23  Hydrophilic surface: 346.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02865212
PUBCHEM-ZINC02046989