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PUBCHEM-ZINC02046831

 MMsINC code: MMs02865144
Type: Ionized
Formula: C10H13N2O7P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]CC(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/p-2

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Potential Energy
Epot(MMFF94)=-27.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.195 g/mol  logS: 0.01172  SlogP: -4.42588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642481  Sterimol/B1: 1.969  Sterimol/B2: 2.94782  Sterimol/B3: 3.54789
  Sterimol/B4: 9.36282  Sterimol/L: 14.9425 
 
 Surface and Volume Properties
  Accessible surface: 489.893  Positive charged surface: 245.119  Negative charged surface: 244.774  Volume: 240.125
  Hydrophobic surface: 187.753  Hydrophilic surface: 302.14
 
 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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MMs02865143
PUBCHEM-ZINC02046831