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


PUBCHEM-ZINC05858506

 MMsINC code: MMs03421125
Type: Neutral
Formula: C12H22O
SMILES:   O(C(C)(C)C1CCC(=CC1)C)CC
InChI:   InChI=1/C12H22O/c1-5-13-12(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3/t11-/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)=41.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -2.05526  SlogP: 3.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203396  Sterimol/B1: 2.19972  Sterimol/B2: 3.01931  Sterimol/B3: 4.37581
  Sterimol/B4: 6.23337  Sterimol/L: 12.6176 
 
 Surface and Volume Properties
  Accessible surface: 422.221  Positive charged surface: 313.423  Negative charged surface: 108.797  Volume: 213.75
  Hydrophobic surface: 350.781  Hydrophilic surface: 71.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.