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


NCID-ZINC01529203

 MMsINC code: MMs02218729
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)C(=O)CO)C(O)CO
InChI:   InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/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)=69.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.09081  SlogP: -3.3772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109931  Sterimol/B1: 2.52776  Sterimol/B2: 2.948  Sterimol/B3: 3.46191
  Sterimol/B4: 4.57771  Sterimol/L: 12.0182 
 
 Surface and Volume Properties
  Accessible surface: 352.958  Positive charged surface: 242.508  Negative charged surface: 110.45  Volume: 153.5
  Hydrophobic surface: 122.447  Hydrophilic surface: 230.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.