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


NCID-ZINC02581460

 MMsINC code: MMs02380370
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)C(O)C)C(O)C=O
InChI:   InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,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)=50.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.85986  SlogP: -2.3512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188819  Sterimol/B1: 2.72261  Sterimol/B2: 3.22336  Sterimol/B3: 3.34783
  Sterimol/B4: 3.69102  Sterimol/L: 11.1798 
 
 Surface and Volume Properties
  Accessible surface: 340.624  Positive charged surface: 227.056  Negative charged surface: 113.568  Volume: 147.625
  Hydrophobic surface: 116.051  Hydrophilic surface: 224.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.