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PUBCHEM-ZINC02244273

 MMsINC code: MMs02884618
Type: Neutral
Formula: C6H5NO2
SMILES:   Oc1cnccc1C=O
InChI:   InChI=1/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.111 g/mol  logS: 0.2291  SlogP: 0.5997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0148332  Sterimol/B1: 2.11293  Sterimol/B2: 2.25744  Sterimol/B3: 2.71832
  Sterimol/B4: 5.26132  Sterimol/L: 8.4506 
 
 Surface and Volume Properties
  Accessible surface: 277.33  Positive charged surface: 195.937  Negative charged surface: 81.3927  Volume: 112.25
  Hydrophobic surface: 155.816  Hydrophilic surface: 121.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.