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PUBCHEM-ZINC06071539

 MMsINC code: MMs03524361
Type: Neutral
Formula: C11H12O
SMILES:   O=C(\C=C\c1cc(ccc1)C)C
InChI:   InChI=1/C11H12O/c1-9-4-3-5-11(8-9)7-6-10(2)12/h3-8H,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.216 g/mol  logS: -2.67689  SlogP: 2.59722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131467  Sterimol/B1: 2.51227  Sterimol/B2: 2.51513  Sterimol/B3: 2.69197
  Sterimol/B4: 5.48676  Sterimol/L: 13.1803 
 
 Surface and Volume Properties
  Accessible surface: 388.83  Positive charged surface: 211.846  Negative charged surface: 176.984  Volume: 178.875
  Hydrophobic surface: 347.562  Hydrophilic surface: 41.268
 
 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.