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PUBCHEM-ZINC06095594

 MMsINC code: MMs03541682
Type: Neutral
Formula: C11H10O
SMILES:   O=C\C=C\C=C\c1ccccc1
InChI:   InChI=1/C11H10O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1-10H/b6-2+,9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.2 g/mol  logS: -3.02953  SlogP: 2.4549  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.19705e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09883  Sterimol/B3: 3.46076
  Sterimol/B4: 4.35294  Sterimol/L: 13.8896 
 
 Surface and Volume Properties
  Accessible surface: 391.025  Positive charged surface: 196.889  Negative charged surface: 194.135  Volume: 173.5
  Hydrophobic surface: 322.084  Hydrophilic surface: 68.941
 
 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.