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


PUBCHEM-ZINC05821709

 MMsINC code: MMs03400761
Type: Neutral
Formula: C13H28O3
SMILES:   O(C(CCCC)CC(OCC)OCC)CC
InChI:   InChI=1/C13H28O3/c1-5-9-10-12(14-6-2)11-13(15-7-3)16-8-4/h12-13H,5-11H2,1-4H3/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)=32.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.364 g/mol  logS: -2.64201  SlogP: 3.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234847  Sterimol/B1: 2.61731  Sterimol/B2: 3.96177  Sterimol/B3: 4.85011
  Sterimol/B4: 7.90761  Sterimol/L: 13.8603 
 
 Surface and Volume Properties
  Accessible surface: 530.277  Positive charged surface: 413.522  Negative charged surface: 116.755  Volume: 268.5
  Hydrophobic surface: 429.697  Hydrophilic surface: 100.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.