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


PUBCHEM-ZINC05824770

 MMsINC code: MMs03402114
Type: Neutral
Formula: C13H20O
SMILES:   O=C(\C=C/C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6-,12-9-

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)=62.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -4.07286  SlogP: 3.8243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0791199  Sterimol/B1: 2.44634  Sterimol/B2: 2.57682  Sterimol/B3: 3.99815
  Sterimol/B4: 7.11269  Sterimol/L: 14.0316 
 
 Surface and Volume Properties
  Accessible surface: 463.561  Positive charged surface: 296.979  Negative charged surface: 166.582  Volume: 226.625
  Hydrophobic surface: 417.113  Hydrophilic surface: 46.448
 
 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.