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PUBCHEM-ZINC02047394

 MMsINC code: MMs02865370
Type: Ionized
Formula: C12H17N2O8P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(C(=O)[O-])COC)(=O)([O-])[O
-]
InChI:   InChI=1/C12H19N2O8P/c1-7-11(15)9(4-14-10(6-21-2)12(16)17)8(3-13-7)5-22-23(18,19)20/h3,10,14-15H,4-6H2,1-2H3,(H,16,17)(H2,18,19,20)/p-2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-15.1792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.248 g/mol  logS: -0.13092  SlogP: -4.41088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938839  Sterimol/B1: 1.9771  Sterimol/B2: 3.62413  Sterimol/B3: 4.52263
  Sterimol/B4: 8.86749  Sterimol/L: 14.5918 
 
 Surface and Volume Properties
  Accessible surface: 559.131  Positive charged surface: 326.762  Negative charged surface: 232.369  Volume: 284
  Hydrophobic surface: 280.949  Hydrophilic surface: 278.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 6  Basic groups: 2
  Chiral centers: 1
 
 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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MMs02865369
PUBCHEM-ZINC02047394