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PUBCHEM-ZINC04569126

 MMsINC code: MMs03135799
Type: Neutral
Formula: C11H14O2
SMILES:   O=C1C2CC3CC(CC(C2)C3)C1=O
InChI:   InChI=1/C11H14O2/c12-10-8-2-6-1-7(4-8)5-9(3-6)11(10)13/h6-9H,1-5H2/t6-,7+,8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.31458  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.786219  Sterimol/B1: 2.49177  Sterimol/B2: 3.46044  Sterimol/B3: 3.98154
  Sterimol/B4: 6.49873  Sterimol/L: 8.55312 
 
 Surface and Volume Properties
  Accessible surface: 335.736  Positive charged surface: 228.972  Negative charged surface: 106.764  Volume: 170
  Hydrophobic surface: 258.384  Hydrophilic surface: 77.352
 
 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.