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


PUBCHEM-ZINC05766179

 MMsINC code: MMs03379456
Type: Neutral
Formula: C6H8O4
SMILES:   O1CC(O)=C(O)C(=O)C1C
InChI:   InChI=1/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h3,7,9H,2H2,1H3/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)=43.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: -0.39456  SlogP: 0.3018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898293  Sterimol/B1: 2.54699  Sterimol/B2: 3.13764  Sterimol/B3: 3.72977
  Sterimol/B4: 4.13447  Sterimol/L: 9.43343 
 
 Surface and Volume Properties
  Accessible surface: 301.96  Positive charged surface: 193.84  Negative charged surface: 108.12  Volume: 123.25
  Hydrophobic surface: 128.094  Hydrophilic surface: 173.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.