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


AURORAFEINCHEMIE-ZINC04072358

 MMsINC code: MMs00465904
Type: Neutral
Formula: C12H22O6
SMILES:   O(C(C)(C)C)C(C(OC(C)(C)C)C(O)=O)C(O)=O
InChI:   InChI=1/C12H22O6/c1-11(2,3)17-7(9(13)14)8(10(15)16)18-12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)/t7-,8-/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)=82.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -1.83076  SlogP: 1.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176805  Sterimol/B1: 3.29842  Sterimol/B2: 3.33986  Sterimol/B3: 3.93721
  Sterimol/B4: 6.13138  Sterimol/L: 12.242 
 
 Surface and Volume Properties
  Accessible surface: 468.625  Positive charged surface: 297.356  Negative charged surface: 171.269  Volume: 253
  Hydrophobic surface: 236.987  Hydrophilic surface: 231.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00465905
AURORAFEINCHEMIE-ZINC04072358