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


PUBCHEM-ZINC05828157

 MMsINC code: MMs03403717
Type: Ionized
Formula: C7H4O6-2
SMILES:   O=C(\C(=C\CC=O)\C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)/p-2/b4-2-

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)=61.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.103 g/mol  logS: -0.86435  SlogP: -3.4293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117913  Sterimol/B1: 2.45769  Sterimol/B2: 3.19677  Sterimol/B3: 3.56804
  Sterimol/B4: 4.24929  Sterimol/L: 11.2226 
 
 Surface and Volume Properties
  Accessible surface: 337.087  Positive charged surface: 129.424  Negative charged surface: 207.663  Volume: 145
  Hydrophobic surface: 68.4634  Hydrophilic surface: 268.6236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:  
   
Parent related molecule:


MMs03403716
PUBCHEM-ZINC05828157