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


PUBCHEM-ZINC02045888

 MMsINC code: MMs02864817
Type: Neutral
Formula: C11H22O2
SMILES:   OC(CCC(=O)CCC)(CCC)C
InChI:   InChI=1/C11H22O2/c1-4-6-10(12)7-9-11(3,13)8-5-2/h13H,4-9H2,1-3H3/t11-/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)=24.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -1.8988  SlogP: 2.6869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509911  Sterimol/B1: 3.00844  Sterimol/B2: 3.23407  Sterimol/B3: 3.56193
  Sterimol/B4: 3.67056  Sterimol/L: 15.9601 
 
 Surface and Volume Properties
  Accessible surface: 441.812  Positive charged surface: 328.82  Negative charged surface: 112.992  Volume: 214.875
  Hydrophobic surface: 322.195  Hydrophilic surface: 119.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.