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


NCID-ZINC04528540

 MMsINC code: MMs02389783
Type: Neutral
Formula: C8H12O
SMILES:   O1C2CC(CCC12)C=C
InChI:   InChI=1/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2/t6-,7+,8-/m1/s1

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)=21.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.51578  SlogP: 1.7399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192286  Sterimol/B1: 2.53457  Sterimol/B2: 3.44452  Sterimol/B3: 3.58771
  Sterimol/B4: 3.76192  Sterimol/L: 10.1274 
 
 Surface and Volume Properties
  Accessible surface: 314.466  Positive charged surface: 205.378  Negative charged surface: 109.087  Volume: 139.25
  Hydrophobic surface: 248.584  Hydrophilic surface: 65.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.