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


PUBCHEM-ZINC05309938

 MMsINC code: MMs03236830
Type: Neutral
Formula: C13H24O
SMILES:   OC1(CCCCC1)C(CCCC)C=C
InChI:   InChI=1/C13H24O/c1-3-5-9-12(4-2)13(14)10-7-6-8-11-13/h4,12,14H,2-3,5-11H2,1H3/t12-/m0/s1

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)=38.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.29817  SlogP: 3.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111609  Sterimol/B1: 3.27033  Sterimol/B2: 3.29654  Sterimol/B3: 3.31792
  Sterimol/B4: 5.34585  Sterimol/L: 13.7296 
 
 Surface and Volume Properties
  Accessible surface: 440.816  Positive charged surface: 336.147  Negative charged surface: 104.669  Volume: 228.375
  Hydrophobic surface: 365.71  Hydrophilic surface: 75.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.