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


PUBCHEM-ZINC01529927

 MMsINC code: MMs02813163
Type: Neutral
Formula: C6H8O6
SMILES:   OC(C(=O)CO)CC(=O)C(O)=O
InChI:   InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/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)=41.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.27408  SlogP: -2.0475  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0821744  Sterimol/B1: 2.55028  Sterimol/B2: 3.12146  Sterimol/B3: 3.2588
  Sterimol/B4: 4.06136  Sterimol/L: 12.0071 
 
 Surface and Volume Properties
  Accessible surface: 344.826  Positive charged surface: 202.648  Negative charged surface: 142.178  Volume: 141.625
  Hydrophobic surface: 80.6448  Hydrophilic surface: 264.1812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02813164
PUBCHEM-ZINC01529927