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


PUBCHEM-ZINC05161300

 MMsINC code: MMs03216747
Type: Neutral
Formula: C14H24O2
SMILES:   O(C(=O)C)CCCCCCCC\C=C\C=C
InChI:   InChI=1/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-5H,1,6-13H2,2H3/b5-4+

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)=9.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -4.92171  SlogP: 4.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238098  Sterimol/B1: 2.65595  Sterimol/B2: 2.97608  Sterimol/B3: 3.22913
  Sterimol/B4: 3.68951  Sterimol/L: 21.4147 
 
 Surface and Volume Properties
  Accessible surface: 573.057  Positive charged surface: 402.163  Negative charged surface: 170.894  Volume: 262.625
  Hydrophobic surface: 474.68  Hydrophilic surface: 98.377
 
 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.