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


PUBCHEM-ZINC05425684

 MMsINC code: MMs03266622
Type: Neutral
Formula: C8H5Br3O2
SMILES:   Brc1cc(cc(Br)c1O)C(=O)CBr
InChI:   InChI=1/C8H5Br3O2/c9-3-7(12)4-1-5(10)8(13)6(11)2-4/h1-2,13H,3H2

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)=46.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.838 g/mol  logS: -4.60215  SlogP: 3.4948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020365  Sterimol/B1: 2.30108  Sterimol/B2: 2.44786  Sterimol/B3: 3.264
  Sterimol/B4: 6.61954  Sterimol/L: 12.2369 
 
 Surface and Volume Properties
  Accessible surface: 427.709  Positive charged surface: 104.053  Negative charged surface: 323.656  Volume: 213.5
  Hydrophobic surface: 269.653  Hydrophilic surface: 158.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.