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


PUBCHEM-ZINC06760893

 MMsINC code: MMs03854156
Type: Neutral
Formula: C7H12O5
SMILES:   OC1C(O)C(=CC(O)C1O)CO
InChI:   InChI=1/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/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)=44.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.75791  SlogP: -2.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238917  Sterimol/B1: 3.00035  Sterimol/B2: 3.22867  Sterimol/B3: 3.76566
  Sterimol/B4: 5.12597  Sterimol/L: 9.34393 
 
 Surface and Volume Properties
  Accessible surface: 343.163  Positive charged surface: 260.665  Negative charged surface: 82.4978  Volume: 153.375
  Hydrophobic surface: 112.216  Hydrophilic surface: 230.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.