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


PUBCHEM-ZINC05131841

 MMsINC code: MMs03206742
Type: Neutral
Formula: C8H14O9
SMILES:   OC(C(O)C(O)C(=O)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-6,9-14H,1H2,(H,16,17)/t2-,3+,4-,5-,6-/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)=101.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.191 g/mol  logS: 1.29751  SlogP: -4.5631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712112  Sterimol/B1: 2.6881  Sterimol/B2: 2.99548  Sterimol/B3: 3.38095
  Sterimol/B4: 4.6731  Sterimol/L: 14.2977 
 
 Surface and Volume Properties
  Accessible surface: 419.328  Positive charged surface: 265.839  Negative charged surface: 153.489  Volume: 203.25
  Hydrophobic surface: 100.589  Hydrophilic surface: 318.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03206743
PUBCHEM-ZINC05131841