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


PUBCHEM-ZINC05132836

 MMsINC code: MMs03207783
Type: Neutral
Formula: C11H20O
SMILES:   OCCCC\C=C\CC\C=C\C
InChI:   InChI=1/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,6-7,12H,4-5,8-11H2,1H3/b3-2+,7-6+

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)=14.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.9639  SlogP: 3.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384836  Sterimol/B1: 2.54948  Sterimol/B2: 2.81865  Sterimol/B3: 3.48539
  Sterimol/B4: 4.89773  Sterimol/L: 16.2355 
 
 Surface and Volume Properties
  Accessible surface: 462.21  Positive charged surface: 348.789  Negative charged surface: 113.421  Volume: 203.5
  Hydrophobic surface: 364.65  Hydrophilic surface: 97.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.