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PUBCHEM-ZINC02046812

 MMsINC code: MMs02865135
Type: Ionized
Formula: C11H15N2O7P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C(C(=O)[O-])C)(=O)([O-])[O-]
InChI:   InChI=1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.222 g/mol  logS: -0.31549  SlogP: -4.03738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104535  Sterimol/B1: 2.03713  Sterimol/B2: 3.52883  Sterimol/B3: 3.66831
  Sterimol/B4: 9.39937  Sterimol/L: 13.1724 
 
 Surface and Volume Properties
  Accessible surface: 510.455  Positive charged surface: 262.894  Negative charged surface: 247.562  Volume: 258.25
  Hydrophobic surface: 215.25  Hydrophilic surface: 295.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs02865134
PUBCHEM-ZINC02046812