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PUBCHEM-ZINC02046989

 MMsINC code: MMs02865212
Type: Ionized
Formula: C12H17N2O7P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(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)/p-2

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Potential Energy
Epot(MMFF94)=-11.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.249 g/mol  logS: -0.6427  SlogP: -3.64728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117963  Sterimol/B1: 2.14745  Sterimol/B2: 3.24334  Sterimol/B3: 4.44083
  Sterimol/B4: 9.4608  Sterimol/L: 12.8106 
 
 Surface and Volume Properties
  Accessible surface: 518.671  Positive charged surface: 271.13  Negative charged surface: 247.541  Volume: 277.75
  Hydrophobic surface: 231.685  Hydrophilic surface: 286.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 2
  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: 0
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MMs02865211
PUBCHEM-ZINC02046989