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


PUBCHEM-ZINC05134817

 MMsINC code: MMs03209790
Type: Neutral
Formula: C7H12O6
SMILES:   O1COC(C(O)C=O)C1C(O)CO
InChI:   InChI=1/C7H12O6/c8-1-4(10)6-7(5(11)2-9)13-3-12-6/h1,4-7,9-11H,2-3H2/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)=54.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.84491  SlogP: -2.3591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175076  Sterimol/B1: 2.35357  Sterimol/B2: 3.14998  Sterimol/B3: 3.55168
  Sterimol/B4: 5.70792  Sterimol/L: 11.9816 
 
 Surface and Volume Properties
  Accessible surface: 363.66  Positive charged surface: 262.511  Negative charged surface: 101.149  Volume: 162.25
  Hydrophobic surface: 143.592  Hydrophilic surface: 220.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.