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PUBCHEM-ZINC06252989

 MMsINC code: MMs03640259
Type: Ionized
Formula: C9H11N2O8P-2
SMILES:   P(OCC1OC(n2cc([N+](=O)[O-])cc2)CC1O)(=O)([O-])[O-]
InChI:   InChI=1/C9H13N2O8P/c12-7-3-9(10-2-1-6(4-10)11(13)14)19-8(7)5-18-20(15,16)17/h1-2,4,7-9,12H,3,5H2,(H2,15,16,17)/p-2/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.167 g/mol  logS: -0.41186  SlogP: -2.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949943  Sterimol/B1: 2.29056  Sterimol/B2: 4.03247  Sterimol/B3: 4.67015
  Sterimol/B4: 5.944  Sterimol/L: 15.5267 
 
 Surface and Volume Properties
  Accessible surface: 489.072  Positive charged surface: 200.822  Negative charged surface: 288.25  Volume: 229.125
  Hydrophobic surface: 179.596  Hydrophilic surface: 309.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03640258
PUBCHEM-ZINC06252989