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


PUBCHEM-ZINC04543971

 MMsINC code: MMs03131634
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)CO)CC(O)C=O
InChI:   InChI=1/C6H12O5/c7-2-4(9)1-5(10)6(11)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)=46.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.9853  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898766  Sterimol/B1: 2.61421  Sterimol/B2: 3.16282  Sterimol/B3: 3.34814
  Sterimol/B4: 3.73393  Sterimol/L: 12.164 
 
 Surface and Volume Properties
  Accessible surface: 343.961  Positive charged surface: 242.907  Negative charged surface: 101.055  Volume: 146.25
  Hydrophobic surface: 125.197  Hydrophilic surface: 218.764
 
 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.