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PUBCHEM-ZINC05133298

 MMsINC code: MMs03208214
Type: Neutral
Formula: C14H18O
SMILES:   O=C1C2C3C4C5C(C2CC(C3)C5)CC1C4
InChI:   InChI=1/C14H18O/c15-14-7-4-9-8-1-6-2-11(9)13(14)12(3-6)10(8)5-7/h6-13H,1-5H2/t6-,7-,8+,9+,10-,11-,12+,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.297 g/mol  logS: -3.84003  SlogP: 2.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.533049  Sterimol/B1: 2.37987  Sterimol/B2: 3.55624  Sterimol/B3: 3.96146
  Sterimol/B4: 5.78222  Sterimol/L: 9.76022 
 
 Surface and Volume Properties
  Accessible surface: 363.561  Positive charged surface: 280.301  Negative charged surface: 83.26  Volume: 199.75
  Hydrophobic surface: 323.652  Hydrophilic surface: 39.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.