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


PUBCHEM-ZINC06020650

 MMsINC code: MMs03495757
Type: Neutral
Formula: C13H22O
SMILES:   OC(CCC1C(CC=CC1=C)(C)C)C
InChI:   InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11-12,14H,1,7-9H2,2-4H3/t11-,12+/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)=42.1313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.40364  SlogP: 3.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200873  Sterimol/B1: 3.47381  Sterimol/B2: 4.20335  Sterimol/B3: 4.47089
  Sterimol/B4: 4.69519  Sterimol/L: 12.1716 
 
 Surface and Volume Properties
  Accessible surface: 429.663  Positive charged surface: 302.678  Negative charged surface: 126.985  Volume: 224.75
  Hydrophobic surface: 293.988  Hydrophilic surface: 135.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.