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PUBCHEM-ZINC02003979

MMsINC code: MMs02845094

Type: Neutral
Formula: C6H6O
SMILES:   o1cccc1C=C
InChI:   InChI=1/C6H6O/c1-2-6-4-3-5-7-6/h2-5H,1H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.113 g/mol  logS: -1.60624  SlogP: 1.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.02366e-06  Sterimol/B1: 2.09719  Sterimol/B2: 2.0978  Sterimol/B3: 2.90646
  Sterimol/B4: 4.05085  Sterimol/L: 9.59969 
 
 Surface and Volume Properties
  Accessible surface: 271.829  Positive charged surface: 130.701  Negative charged surface: 141.128  Volume: 103.5
  Hydrophobic surface: 224.631  Hydrophilic surface: 47.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.