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NCID-ZINC01697684

 MMsINC code: MMs02328197
Type: Neutral
Formula: C13H11N2O7P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)(=O)C
InChI:   InChI=1/C13H11N2O7P/c1-23(20,21-12-6-2-10(3-7-12)14(16)17)22-13-8-4-11(5-9-13)15(18)19/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.212 g/mol  logS: -4.596  SlogP: 2.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890598  Sterimol/B1: 2.16149  Sterimol/B2: 3.1024  Sterimol/B3: 3.9901
  Sterimol/B4: 8.10429  Sterimol/L: 15.8121 
 
 Surface and Volume Properties
  Accessible surface: 521.757  Positive charged surface: 210.958  Negative charged surface: 310.799  Volume: 269.25
  Hydrophobic surface: 306.252  Hydrophilic surface: 215.505
 
 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.