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PUBCHEM-ZINC03871028

 MMsINC code: MMs03080138
Type: Neutral
Formula: C9H5NO3
SMILES:   O=C1C=Cc2c1cccc2[N+](=O)[O-]
InChI:   InChI=1/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.143 g/mol  logS: -3.10824  SlogP: 1.8043  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.21065e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09844  Sterimol/B3: 2.6797
  Sterimol/B4: 6.52477  Sterimol/L: 9.7229 
 
 Surface and Volume Properties
  Accessible surface: 333.303  Positive charged surface: 134.178  Negative charged surface: 199.125  Volume: 148.625
  Hydrophobic surface: 207.904  Hydrophilic surface: 125.399
 
 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.