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


CHEMBLOCK-ZINC06658002

 MMsINC code: MMs00581446
Type: Neutral
Formula: C6H8O3
SMILES:   O1C2OCC1C=CC2O
InChI:   InChI=1/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4-7H,3H2/t4-,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)=47.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.35751  SlogP: -0.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282102  Sterimol/B1: 2.35365  Sterimol/B2: 3.13878  Sterimol/B3: 3.95004
  Sterimol/B4: 4.43189  Sterimol/L: 8.19588 
 
 Surface and Volume Properties
  Accessible surface: 278.249  Positive charged surface: 204.983  Negative charged surface: 73.2653  Volume: 114.875
  Hydrophobic surface: 158.377  Hydrophilic surface: 119.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.