logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05179129

 MMsINC code: MMs03221285
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+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=634.409 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: 0.377899  Sterimol/B1: 3.21721  Sterimol/B2: 3.47802  Sterimol/B3: 5.2867
  Sterimol/B4: 5.32384  Sterimol/L: 10.5488 
 
 Surface and Volume Properties
  Accessible surface: 400.033  Positive charged surface: 273.761  Negative charged surface: 126.272  Volume: 228.875
  Hydrophobic surface: 338.93  Hydrophilic surface: 61.103
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.