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


PUBCHEM-ZINC05834512

 MMsINC code: MMs03407252
Type: Ionized
Formula: C6H7O6-
SMILES:   O1C(O)C(O)C(O)C=C1C(=O)[O-]
InChI:   InChI=1/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6+/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)=38.5528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.116 g/mol  logS: 0.13899  SlogP: -3.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927949  Sterimol/B1: 2.57077  Sterimol/B2: 3.05366  Sterimol/B3: 3.59139
  Sterimol/B4: 5.02938  Sterimol/L: 10.0231 
 
 Surface and Volume Properties
  Accessible surface: 326.728  Positive charged surface: 169.546  Negative charged surface: 157.182  Volume: 136.125
  Hydrophobic surface: 71.5097  Hydrophilic surface: 255.2183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03407251
PUBCHEM-ZINC05834512