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ACROSORGANICS-ZINC00163576

 MMsINC code: MMs00006079
Type: Neutral
Formula: C7H5NO3
SMILES:   O=Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.121 g/mol  logS: -2.18122  SlogP: 1.4073  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.25135e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09902  Sterimol/B3: 2.56474
  Sterimol/B4: 5.80469  Sterimol/L: 10.6197 
 
 Surface and Volume Properties
  Accessible surface: 310.523  Positive charged surface: 132.727  Negative charged surface: 177.796  Volume: 129.625
  Hydrophobic surface: 165.311  Hydrophilic surface: 145.212
 
 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.