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PUBCHEM-ZINC06116110

 MMsINC code: MMs03544992
Type: Neutral
Formula: C18H13N2O7P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)(=O)c1ccc
cc1
InChI:   InChI=1/C18H13N2O7P/c21-19(22)14-6-10-16(11-7-14)26-28(25,18-4-2-1-3-5-18)27-17-12-8-15(9-13-17)20(23)24/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.283 g/mol  logS: -6.41986  SlogP: 3.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778594  Sterimol/B1: 3.17105  Sterimol/B2: 3.29787  Sterimol/B3: 3.83219
  Sterimol/B4: 10.8434  Sterimol/L: 15.0088 
 
 Surface and Volume Properties
  Accessible surface: 598.446  Positive charged surface: 238.877  Negative charged surface: 359.569  Volume: 329.125
  Hydrophobic surface: 408.956  Hydrophilic surface: 189.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.