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


PUBCHEM-ZINC06030196

 MMsINC code: MMs03502648
Type: Neutral
Formula: C6H12O2
SMILES:   OC(C(C(=O)C)C)C
InChI:   InChI=1/C6H12O2/c1-4(5(2)7)6(3)8/h4-5,7H,1-3H3/t4-,5-/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)=16.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.13761  SlogP: 0.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165025  Sterimol/B1: 2.02178  Sterimol/B2: 2.9903  Sterimol/B3: 3.17452
  Sterimol/B4: 5.42568  Sterimol/L: 9.62923 
 
 Surface and Volume Properties
  Accessible surface: 305.087  Positive charged surface: 199.216  Negative charged surface: 105.871  Volume: 125.75
  Hydrophobic surface: 191.575  Hydrophilic surface: 113.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.