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


PUBCHEM-ZINC05861289

 MMsINC code: MMs03422025
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(C(C)C)CC=O)CC
InChI:   InChI=1/C8H16O2/c1-4-10-8(5-6-9)7(2)3/h6-8H,4-5H2,1-3H3/t8-/m1/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)=19.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.70561  SlogP: 1.6365  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255463  Sterimol/B1: 2.43185  Sterimol/B2: 2.67747  Sterimol/B3: 3.95762
  Sterimol/B4: 6.63247  Sterimol/L: 9.74757 
 
 Surface and Volume Properties
  Accessible surface: 359.002  Positive charged surface: 252.067  Negative charged surface: 106.935  Volume: 163.75
  Hydrophobic surface: 236.065  Hydrophilic surface: 122.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.