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CHEMDIV-ZINC02380378

 MMsINC code: MMs00874831
Type: Neutral
Formula: C11H16O
SMILES:   O=C1C2CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H16O/c12-11-6-9-2-7-1-8(3-9)5-10(11)4-7/h7-10H,1-6H2/t7-,8+,9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -2.8119  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.755746  Sterimol/B1: 3.48399  Sterimol/B2: 3.54856  Sterimol/B3: 3.99589
  Sterimol/B4: 4.582  Sterimol/L: 8.60341 
 
 Surface and Volume Properties
  Accessible surface: 331.398  Positive charged surface: 251.329  Negative charged surface: 80.0694  Volume: 167
  Hydrophobic surface: 293.631  Hydrophilic surface: 37.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.