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PUBCHEM-ZINC05158697

 MMsINC code: MMs03214822
Type: Neutral
Formula: C14H22O
SMILES:   O=CC1(CC(=CCC1)CCC=C(C)C)C
InChI:   InChI=1/C14H22O/c1-12(2)6-4-7-13-8-5-9-14(3,10-13)11-15/h6,8,11H,4-5,7,9-10H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -2.69932  SlogP: 4.0483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110854  Sterimol/B1: 3.03591  Sterimol/B2: 3.32779  Sterimol/B3: 4.37383
  Sterimol/B4: 4.7467  Sterimol/L: 13.7799 
 
 Surface and Volume Properties
  Accessible surface: 462.363  Positive charged surface: 319.677  Negative charged surface: 142.687  Volume: 237.625
  Hydrophobic surface: 376.942  Hydrophilic surface: 85.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.