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


PUBCHEM-ZINC05955150

 MMsINC code: MMs03458924
Type: Neutral
Formula: C12H20O
SMILES:   O=C1CC2(CCC1(C)C2(C)C)CC
InChI:   InChI=1/C12H20O/c1-5-12-7-6-11(4,9(13)8-12)10(12,2)3/h5-8H2,1-4H3/t11-,12+/m0/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)=64.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.11571  SlogP: 3.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397065  Sterimol/B1: 3.66095  Sterimol/B2: 3.82734  Sterimol/B3: 4.03143
  Sterimol/B4: 4.08759  Sterimol/L: 10.6975 
 
 Surface and Volume Properties
  Accessible surface: 369.145  Positive charged surface: 242.825  Negative charged surface: 126.319  Volume: 203
  Hydrophobic surface: 263.84  Hydrophilic surface: 105.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.