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


PUBCHEM-ZINC05828157

 MMsINC code: MMs03403716
Type: Neutral
Formula: C7H6O6
SMILES:   OC(=O)C(=O)\C(=C\CC=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)/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)=36.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.34345  SlogP: -0.7599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0785076  Sterimol/B1: 2.45963  Sterimol/B2: 3.47933  Sterimol/B3: 4.00223
  Sterimol/B4: 4.36016  Sterimol/L: 12.0662 
 
 Surface and Volume Properties
  Accessible surface: 352.427  Positive charged surface: 189.618  Negative charged surface: 162.808  Volume: 149
  Hydrophobic surface: 70.4109  Hydrophilic surface: 282.0161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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


MMs03403717
PUBCHEM-ZINC05828157