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


PUBCHEM-ZINC02519746

 MMsINC code: MMs02892007
Type: Neutral
Formula: C8H12O
SMILES:   O=C(C=C1CCCC1)C
InChI:   InChI=1/C8H12O/c1-7(9)6-8-4-2-3-5-8/h6H,2-5H2,1H3

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)=21.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -2.01468  SlogP: 2.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725299  Sterimol/B1: 2.80148  Sterimol/B2: 2.87922  Sterimol/B3: 3.29118
  Sterimol/B4: 3.45292  Sterimol/L: 10.6009 
 
 Surface and Volume Properties
  Accessible surface: 324.037  Positive charged surface: 230.191  Negative charged surface: 93.8465  Volume: 138.5
  Hydrophobic surface: 290.378  Hydrophilic surface: 33.659
 
 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.