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


PUBCHEM-ZINC05133181

 MMsINC code: MMs03208100
Type: Neutral
Formula: C6H10O4
SMILES:   OC1C(O)C(O)C=CC1O
InChI:   InChI=1/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m1/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)=46.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.56496  SlogP: -2.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206038  Sterimol/B1: 2.49091  Sterimol/B2: 2.78311  Sterimol/B3: 3.26916
  Sterimol/B4: 5.63564  Sterimol/L: 8.41135 
 
 Surface and Volume Properties
  Accessible surface: 311.474  Positive charged surface: 218.73  Negative charged surface: 92.7441  Volume: 128.125
  Hydrophobic surface: 101.403  Hydrophilic surface: 210.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.