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PUBCHEM-ZINC06030742

 MMsINC code: MMs03503251
Type: Neutral
Formula: C14H22O
SMILES:   O=C(\C=C/C=1C(C)(C)C(CCC=1C)C)C
InChI:   InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8-/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.39656  SlogP: 3.9042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247301  Sterimol/B1: 2.66753  Sterimol/B2: 3.70089  Sterimol/B3: 4.82409
  Sterimol/B4: 5.10984  Sterimol/L: 11.4467 
 
 Surface and Volume Properties
  Accessible surface: 418.316  Positive charged surface: 292.491  Negative charged surface: 125.824  Volume: 232.375
  Hydrophobic surface: 357.838  Hydrophilic surface: 60.478
 
 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.