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


PUBCHEM-ZINC05844200

 MMsINC code: MMs03412532
Type: Neutral
Formula: C12H5Br3O
SMILES:   Brc1c2c3cc(Br)ccc3oc2ccc1Br
InChI:   InChI=1/C12H5Br3O/c13-6-1-3-9-7(5-6)11-10(16-9)4-2-8(14)12(11)15/h1-5H

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)=43.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.883 g/mol  logS: -7.94806  SlogP: 5.8735  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32687e-07  Sterimol/B1: 2.16617  Sterimol/B2: 2.16876  Sterimol/B3: 3.54442
  Sterimol/B4: 5.64146  Sterimol/L: 13.054 
 
 Surface and Volume Properties
  Accessible surface: 458.095  Positive charged surface: 113.731  Negative charged surface: 332.366  Volume: 245.125
  Hydrophobic surface: 445.402  Hydrophilic surface: 12.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.