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


PUBCHEM-ZINC05133742

 MMsINC code: MMs03208658
Type: Neutral
Formula: C16H28O
SMILES:   O=C1CCCCCCCCCC\C=C\CCC1
InChI:   InChI=1/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2/b8-6+

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)=48.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.399 g/mol  logS: -4.74121  SlogP: 5.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137074  Sterimol/B1: 2.77472  Sterimol/B2: 3.31496  Sterimol/B3: 3.86615
  Sterimol/B4: 7.81216  Sterimol/L: 11.8388 
 
 Surface and Volume Properties
  Accessible surface: 477.562  Positive charged surface: 366.913  Negative charged surface: 110.649  Volume: 276.375
  Hydrophobic surface: 432.563  Hydrophilic surface: 44.999
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.