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


NCID-ZINC01672225

 MMsINC code: MMs02308317
Type: Neutral
Formula: C6H8O3
SMILES:   o1c(ccc1CO)CO
InChI:   InChI=1/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2

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)=20.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.83141  SlogP: 0.797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671309  Sterimol/B1: 2.3524  Sterimol/B2: 2.60298  Sterimol/B3: 2.79773
  Sterimol/B4: 4.22233  Sterimol/L: 10.7027 
 
 Surface and Volume Properties
  Accessible surface: 314.021  Positive charged surface: 207.984  Negative charged surface: 106.037  Volume: 119.375
  Hydrophobic surface: 172.116  Hydrophilic surface: 141.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.