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


PUBCHEM-ZINC05828187

 MMsINC code: MMs03403742
Type: Ionized
Formula: C6H7O6-
SMILES:   O1C(C(O)C=O)C([O-])C(O)C1=O
InChI:   InChI=1/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8,10H/q-1/t2-,3-,4-,5+/m0/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)=42.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.116 g/mol  logS: 0.356  SlogP: -2.3684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169815  Sterimol/B1: 2.39136  Sterimol/B2: 3.78227  Sterimol/B3: 3.82249
  Sterimol/B4: 4.54093  Sterimol/L: 10.2749 
 
 Surface and Volume Properties
  Accessible surface: 323.98  Positive charged surface: 166.742  Negative charged surface: 157.238  Volume: 134.75
  Hydrophobic surface: 86.2391  Hydrophilic surface: 237.7409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03403741
PUBCHEM-ZINC05828187