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


PUBCHEM-ZINC05112870

 MMsINC code: MMs03201282
Type: Neutral
Formula: C8H12Br2O6
SMILES:   BrCCOC(=O)C(O)C(O)C(OCCBr)=O
InChI:   InChI=1/C8H12Br2O6/c9-1-3-15-7(13)5(11)6(12)8(14)16-4-2-10/h5-6,11-12H,1-4H2/t5-,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)=41.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.986 g/mol  logS: -2.18886  SlogP: -0.4156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925829  Sterimol/B1: 3.62049  Sterimol/B2: 4.04471  Sterimol/B3: 4.11929
  Sterimol/B4: 4.68585  Sterimol/L: 14.2601 
 
 Surface and Volume Properties
  Accessible surface: 494.731  Positive charged surface: 242.047  Negative charged surface: 252.683  Volume: 242.875
  Hydrophobic surface: 192.186  Hydrophilic surface: 302.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.