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


NCID-ZINC04964211

 MMsINC code: MMs02420861
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(=O)CCCCCCC\C=C/C)CC
InChI:   InChI=1/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3,5H,4,6-12H2,1-2H3/b5-3-

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)=14.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.11939  SlogP: 3.8563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0267895  Sterimol/B1: 2.70755  Sterimol/B2: 3.04375  Sterimol/B3: 3.2088
  Sterimol/B4: 3.94557  Sterimol/L: 19.2296 
 
 Surface and Volume Properties
  Accessible surface: 527.837  Positive charged surface: 395.479  Negative charged surface: 132.358  Volume: 247.875
  Hydrophobic surface: 434.393  Hydrophilic surface: 93.444
 
 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.