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PUBCHEM-ZINC06059434

 MMsINC code: MMs03517671
Type: Neutral
Formula: C9H7NO4
SMILES:   OC(=O)\C=C/c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -2.65033  SlogP: 1.6926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1081  Sterimol/B1: 2.34773  Sterimol/B2: 2.53747  Sterimol/B3: 3.22117
  Sterimol/B4: 6.71912  Sterimol/L: 10.3001 
 
 Surface and Volume Properties
  Accessible surface: 357.425  Positive charged surface: 165.787  Negative charged surface: 191.638  Volume: 163.25
  Hydrophobic surface: 205.028  Hydrophilic surface: 152.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.