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PUBCHEM-ZINC01482407

 MMsINC code: MMs02812134
Type: Neutral
Formula: C15H22O
SMILES:   O=C1C\C(=C/CC\C(=C/CC1=C(C)C)\C)\C
InChI:   InChI=1/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -3.06437  SlogP: 4.3585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263613  Sterimol/B1: 2.35792  Sterimol/B2: 2.50504  Sterimol/B3: 5.00079
  Sterimol/B4: 6.66816  Sterimol/L: 11.2859 
 
 Surface and Volume Properties
  Accessible surface: 414.769  Positive charged surface: 288.006  Negative charged surface: 126.762  Volume: 242
  Hydrophobic surface: 373.232  Hydrophilic surface: 41.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.