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PUBCHEM-ZINC05762087

 MMsINC code: MMs03375410
Type: Neutral
Formula: C9H14O2
SMILES:   O(C)C=1CC(CC(=O)C=1)(C)C
InChI:   InChI=1/C9H14O2/c1-9(2)5-7(10)4-8(6-9)11-3/h4H,5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.65901  SlogP: 1.9058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195564  Sterimol/B1: 1.969  Sterimol/B2: 3.30066  Sterimol/B3: 4.75007
  Sterimol/B4: 4.94  Sterimol/L: 10.7059 
 
 Surface and Volume Properties
  Accessible surface: 347.624  Positive charged surface: 239.96  Negative charged surface: 107.664  Volume: 161
  Hydrophobic surface: 258.318  Hydrophilic surface: 89.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.