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


PUBCHEM-ZINC06021115

 MMsINC code: MMs03496346
Type: Neutral
Formula: C6H12O3
SMILES:   OC(C(O)C)CC(=O)C
InChI:   InChI=1/C6H12O3/c1-4(7)3-6(9)5(2)8/h5-6,8-9H,3H2,1-2H3/t5-,6+/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)=24.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.2667  SlogP: -0.2928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0990287  Sterimol/B1: 2.58679  Sterimol/B2: 3.02755  Sterimol/B3: 3.12627
  Sterimol/B4: 3.90212  Sterimol/L: 10.7835 
 
 Surface and Volume Properties
  Accessible surface: 326.246  Positive charged surface: 223.131  Negative charged surface: 103.115  Volume: 135.25
  Hydrophobic surface: 191.866  Hydrophilic surface: 134.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.