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


SIAL-ZINC02173202

 MMsINC code: MMs03914182
Type: Neutral
Formula: C5HBr3O3
SMILES:   Brc1c(Br)c(Br)oc1C(O)=O
InChI:   InChI=1/C5HBr3O3/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)

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)=11.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.772 g/mol  logS: -4.68828  SlogP: 3.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.45323e-07  Sterimol/B1: 2.16646  Sterimol/B2: 2.17168  Sterimol/B3: 4.01858
  Sterimol/B4: 5.40362  Sterimol/L: 10.5102 
 
 Surface and Volume Properties
  Accessible surface: 364.474  Positive charged surface: 74.2869  Negative charged surface: 290.187  Volume: 177.25
  Hydrophobic surface: 262.376  Hydrophilic surface: 102.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03914183
SIAL-ZINC02173202