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


PUBCHEM-ZINC05510354

 MMsINC code: MMs03291809
Type: Neutral
Formula: C12H20O
SMILES:   O=C/1CCCC\C\1=C/CCCCC
InChI:   InChI=1/C12H20O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h8H,2-7,9-10H2,1H3/b11-8+

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)=21.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.44866  SlogP: 3.6362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498212  Sterimol/B1: 2.7582  Sterimol/B2: 3.42004  Sterimol/B3: 3.49715
  Sterimol/B4: 4.73304  Sterimol/L: 14.649 
 
 Surface and Volume Properties
  Accessible surface: 442.216  Positive charged surface: 326.566  Negative charged surface: 115.65  Volume: 209.25
  Hydrophobic surface: 369.846  Hydrophilic surface: 72.37
 
 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.