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


PUBCHEM-ZINC05460590

 MMsINC code: MMs03276423
Type: Neutral
Formula: C12H22O6
SMILES:   O(C(=O)CCCCC(O)=O)CC(CC)(CO)CO
InChI:   InChI=1/C12H22O6/c1-2-12(7-13,8-14)9-18-11(17)6-4-3-5-10(15)16/h13-14H,2-9H2,1H3,(H,15,16)

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)=28.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -0.55017  SlogP: 0.5556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536842  Sterimol/B1: 3.30862  Sterimol/B2: 3.43651  Sterimol/B3: 4.55406
  Sterimol/B4: 4.55488  Sterimol/L: 17.9841 
 
 Surface and Volume Properties
  Accessible surface: 522.273  Positive charged surface: 388.869  Negative charged surface: 133.404  Volume: 255.5
  Hydrophobic surface: 286.187  Hydrophilic surface: 236.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03276424
PUBCHEM-ZINC05460590