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


PUBCHEM-ZINC04097123

 MMsINC code: MMs03090273
Type: Neutral
Formula: C6H8O6
SMILES:   O1C(CO)C(O)C(O)C(=O)C1=O
InChI:   InChI=1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,7-9H,1H2/t2-,3-,4+/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)=58.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.12872  SlogP: -2.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100519  Sterimol/B1: 2.58662  Sterimol/B2: 3.05195  Sterimol/B3: 3.82015
  Sterimol/B4: 5.18113  Sterimol/L: 10.2432 
 
 Surface and Volume Properties
  Accessible surface: 330.352  Positive charged surface: 201.55  Negative charged surface: 128.802  Volume: 137
  Hydrophobic surface: 86.111  Hydrophilic surface: 244.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03090274
PUBCHEM-ZINC04097123