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


PUBCHEM-ZINC02000900

 MMsINC code: MMs02843205
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(=O)CCCCCC)CC\C=C\CC
InChI:   InChI=1/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h6,8H,3-5,7,9-12H2,1-2H3/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)=9.64495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -3.80594  SlogP: 3.8563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241156  Sterimol/B1: 2.84821  Sterimol/B2: 2.94401  Sterimol/B3: 3.17269
  Sterimol/B4: 4.59855  Sterimol/L: 19.6425 
 
 Surface and Volume Properties
  Accessible surface: 538.833  Positive charged surface: 412.401  Negative charged surface: 126.433  Volume: 248.25
  Hydrophobic surface: 435.403  Hydrophilic surface: 103.43
 
 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.