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


CHEMBLOCK-ZINC02101359

 MMsINC code: MMs00529496
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)=40.2347 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: 0.0453537  Sterimol/B1: 2.31524  Sterimol/B2: 2.47469  Sterimol/B3: 3.89957
  Sterimol/B4: 6.65511  Sterimol/L: 15.864 
 
 Surface and Volume Properties
  Accessible surface: 479.92  Positive charged surface: 300.535  Negative charged surface: 179.386  Volume: 228.25
  Hydrophobic surface: 422.698  Hydrophilic surface: 57.222
 
 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.