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


NCID-ZINC02558184

 MMsINC code: MMs02380293
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)CC=O)C(O)CO
InChI:   InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,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)=45.1559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 1.30515  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12414  Sterimol/B1: 2.36344  Sterimol/B2: 3.11454  Sterimol/B3: 3.69258
  Sterimol/B4: 3.9744  Sterimol/L: 12.0195 
 
 Surface and Volume Properties
  Accessible surface: 342.63  Positive charged surface: 235.609  Negative charged surface: 107.021  Volume: 147.125
  Hydrophobic surface: 125.603  Hydrophilic surface: 217.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.