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PUBCHEM-ZINC02021297

 MMsINC code: MMs02856571
Type: Neutral
Formula: C9H7NO4
SMILES:   O(\C=C\C=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h1-7H/b7-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -2.43908  SlogP: 1.6862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00054698  Sterimol/B1: 2.14257  Sterimol/B2: 2.15706  Sterimol/B3: 2.54027
  Sterimol/B4: 5.24602  Sterimol/L: 14.2087 
 
 Surface and Volume Properties
  Accessible surface: 382.642  Positive charged surface: 159.595  Negative charged surface: 223.047  Volume: 166.25
  Hydrophobic surface: 229.472  Hydrophilic surface: 153.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.