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PUBCHEM-ZINC02046991

MMsINC code: MMs02865216

Type: Ionized
Formula: C12H15N2O7P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1(CC1)C(=O)[O-])(=O)([O-])[
O-]
InChI:   InChI=1/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/p-2

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Potential Energy
Epot(MMFF94)=-19.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.233 g/mol  logS: -0.54066  SlogP: -3.89328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122491  Sterimol/B1: 2.16309  Sterimol/B2: 3.56941  Sterimol/B3: 4.38691
  Sterimol/B4: 9.73773  Sterimol/L: 12.4571 
 
 Surface and Volume Properties
  Accessible surface: 522.963  Positive charged surface: 254.56  Negative charged surface: 268.402  Volume: 270.875
  Hydrophobic surface: 211.489  Hydrophilic surface: 311.474
 
 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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MMs02865215
PUBCHEM-ZINC02046991