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


PUBCHEM-ZINC04521711

 MMsINC code: MMs03127894
Type: Neutral
Formula: C13H22O
SMILES:   O=C(CC\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-

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)=38.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.33088  SlogP: 4.0483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110805  Sterimol/B1: 2.28015  Sterimol/B2: 4.32061  Sterimol/B3: 4.53933
  Sterimol/B4: 5.91119  Sterimol/L: 13.6901 
 
 Surface and Volume Properties
  Accessible surface: 477.587  Positive charged surface: 322.257  Negative charged surface: 155.33  Volume: 233
  Hydrophobic surface: 413.512  Hydrophilic surface: 64.075
 
 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.