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NCID-ZINC01716571

 MMsINC code: MMs02342169
Type: Neutral
Formula: C6H5NO2
SMILES:   Oc1ccc(nc1)C=O
InChI:   InChI=1/C6H5NO2/c8-4-5-1-2-6(9)3-7-5/h1-4,9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.111 g/mol  logS: 0.07618  SlogP: 0.5997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00993197  Sterimol/B1: 2.13728  Sterimol/B2: 2.19531  Sterimol/B3: 2.43607
  Sterimol/B4: 4.8181  Sterimol/L: 9.61675 
 
 Surface and Volume Properties
  Accessible surface: 281.652  Positive charged surface: 179.599  Negative charged surface: 102.053  Volume: 110.5
  Hydrophobic surface: 145.948  Hydrophilic surface: 135.704
 
 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.