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PUBCHEM-ZINC06096087

 MMsINC code: MMs03542188
Type: Neutral
Formula: C8H6O
SMILES:   O=C=Cc1ccccc1
InChI:   InChI=1/C8H6O/c9-7-6-8-4-2-1-3-5-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.135 g/mol  logS: -1.49243  SlogP: 1.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4183e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09886  Sterimol/B3: 3.50289
  Sterimol/B4: 4.26754  Sterimol/L: 10.0714 
 
 Surface and Volume Properties
  Accessible surface: 297.738  Positive charged surface: 150.006  Negative charged surface: 147.732  Volume: 121.125
  Hydrophobic surface: 226.936  Hydrophilic surface: 70.802
 
 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.