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


PUBCHEM-ZINC05768369

 MMsINC code: MMs03380848
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(C(CCC=C(C)C)C)C)C(=O)CC
InChI:   InChI=1/C13H24O2/c1-6-13(14)15-12(5)11(4)9-7-8-10(2)3/h8,11-12H,6-7,9H2,1-5H3/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)=36.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -3.11966  SlogP: 3.7106  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108061  Sterimol/B1: 2.93499  Sterimol/B2: 3.83315  Sterimol/B3: 4.12032
  Sterimol/B4: 4.79863  Sterimol/L: 15.3971 
 
 Surface and Volume Properties
  Accessible surface: 501.328  Positive charged surface: 353.513  Negative charged surface: 147.815  Volume: 244.5
  Hydrophobic surface: 404.152  Hydrophilic surface: 97.176
 
 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.