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


PUBCHEM-ZINC01530146

 MMsINC code: MMs02813235
Type: Neutral
Formula: C6H6O7
SMILES:   OC(=O)C(C(=O)C(O)=O)CC(O)=O
InChI:   InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m1/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)=-1.90549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.107 g/mol  logS: 0.45219  SlogP: -1.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103914  Sterimol/B1: 2.52587  Sterimol/B2: 2.82742  Sterimol/B3: 3.37043
  Sterimol/B4: 5.32164  Sterimol/L: 11.5365 
 
 Surface and Volume Properties
  Accessible surface: 338.333  Positive charged surface: 180.324  Negative charged surface: 158.008  Volume: 141.5
  Hydrophobic surface: 46.1421  Hydrophilic surface: 292.1909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813236
PUBCHEM-ZINC01530146