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


PUBCHEM-ZINC05133189

 MMsINC code: MMs03208109
Type: Neutral
Formula: C6H8O3
SMILES:   O1C2C1C=CC(O)C2O
InChI:   InChI=1/C6H8O3/c7-3-1-2-4-6(9-4)5(3)8/h1-8H/t3-,4+,5+,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)=43.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.1316  SlogP: -0.9546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.555255  Sterimol/B1: 2.30734  Sterimol/B2: 2.70879  Sterimol/B3: 3.97368
  Sterimol/B4: 4.9889  Sterimol/L: 7.87992 
 
 Surface and Volume Properties
  Accessible surface: 283.124  Positive charged surface: 199.701  Negative charged surface: 83.4233  Volume: 116.75
  Hydrophobic surface: 167.2  Hydrophilic surface: 115.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.