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


PUBCHEM-ZINC05178375

 MMsINC code: MMs03220810
Type: Neutral
Formula: C7H6O6
SMILES:   OC(=O)C(C(O)=O)=C\C=C/C(O)=O
InChI:   InChI=1/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1+

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)=21.1817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.59929  SlogP: -0.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212193  Sterimol/B1: 2.097  Sterimol/B2: 2.21235  Sterimol/B3: 3.94727
  Sterimol/B4: 4.16932  Sterimol/L: 12.6511 
 
 Surface and Volume Properties
  Accessible surface: 355.465  Positive charged surface: 189.863  Negative charged surface: 165.602  Volume: 148.5
  Hydrophobic surface: 76.6544  Hydrophilic surface: 278.8106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03220811
PUBCHEM-ZINC05178375