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


PUBCHEM-ZINC02045087

 MMsINC code: MMs02864549
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(=O)C)CC(CCCC(C)C)C
InChI:   InChI=1/C11H22O2/c1-9(2)6-5-7-10(3)8-13-11(4)12/h9-10H,5-8H2,1-4H3/t10-/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)=17.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.31292  SlogP: 3.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676173  Sterimol/B1: 2.11699  Sterimol/B2: 2.36811  Sterimol/B3: 4.50081
  Sterimol/B4: 4.81551  Sterimol/L: 15.8156 
 
 Surface and Volume Properties
  Accessible surface: 458.077  Positive charged surface: 335.035  Negative charged surface: 123.042  Volume: 216.125
  Hydrophobic surface: 352.49  Hydrophilic surface: 105.587
 
 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.