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


NCID-ZINC01848556

 MMsINC code: MMs02371422
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(=O)CCCCCC)C1CCCCC1
InChI:   InChI=1/C13H24O2/c1-2-3-4-8-11-13(14)15-12-9-6-5-7-10-12/h12H,2-11H2,1H3

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)=7.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -3.73986  SlogP: 3.8327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355021  Sterimol/B1: 2.82014  Sterimol/B2: 3.34151  Sterimol/B3: 3.59085
  Sterimol/B4: 4.19941  Sterimol/L: 17.5002 
 
 Surface and Volume Properties
  Accessible surface: 502.91  Positive charged surface: 394.752  Negative charged surface: 108.158  Volume: 240.125
  Hydrophobic surface: 449.681  Hydrophilic surface: 53.229
 
 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.