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


PUBCHEM-ZINC05459128

 MMsINC code: MMs03275980
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(C)(C)C1CCC(CC1)C)C(=O)CC
InChI:   InChI=1/C13H24O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h10-11H,5-9H2,1-4H3/t10-,11+

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)=55.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -3.55185  SlogP: 3.5445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124421  Sterimol/B1: 3.27268  Sterimol/B2: 3.52633  Sterimol/B3: 3.52637
  Sterimol/B4: 4.77862  Sterimol/L: 13.576 
 
 Surface and Volume Properties
  Accessible surface: 444.071  Positive charged surface: 330.89  Negative charged surface: 113.181  Volume: 235
  Hydrophobic surface: 360.49  Hydrophilic surface: 83.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.