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


PUBCHEM-ZINC05211421

 MMsINC code: MMs03224311
Type: Neutral
Formula: C10H18O
SMILES:   OCC1C(CC(=CC1C)C)C
InChI:   InChI=1/C10H18O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-11H,5-6H2,1-3H3/t8-,9+,10-/m0/s1

Download   format file 
Drug Similarity  |  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)=44.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.75889  SlogP: 2.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224285  Sterimol/B1: 1.969  Sterimol/B2: 2.39992  Sterimol/B3: 4.68389
  Sterimol/B4: 5.63998  Sterimol/L: 10.7302 
 
 Surface and Volume Properties
  Accessible surface: 353.974  Positive charged surface: 269.682  Negative charged surface: 84.2913  Volume: 176.375
  Hydrophobic surface: 266.549  Hydrophilic surface: 87.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.