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


PUBCHEM-ZINC06425476

 MMsINC code: MMs03724987
Type: Neutral
Formula: C6H9O2-
SMILES:   O=C(C)[C-](C(=O)C)C
InChI:   InChI=1/C6H9O2/c1-4(5(2)7)6(3)8/h1-3H3/q-1

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)=24.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.136 g/mol  logS: -0.2009  SlogP: 0.75879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786753  Sterimol/B1: 1.969  Sterimol/B2: 2.05626  Sterimol/B3: 2.69965
  Sterimol/B4: 5.17139  Sterimol/L: 9.23003 
 
 Surface and Volume Properties
  Accessible surface: 290.522  Positive charged surface: 166.781  Negative charged surface: 123.742  Volume: 118.375
  Hydrophobic surface: 190.502  Hydrophilic surface: 100.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 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.