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


IFLAB-ZINC02451699

 MMsINC code: MMs01988657
Type: Neutral
Formula: C17H12Br2O
SMILES:   Brc1ccc(cc1)C(=O)\C=C\C(\Br)=C\c1ccccc1
InChI:   InChI=1/C17H12Br2O/c18-15-8-6-14(7-9-15)17(20)11-10-16(19)12-13-4-2-1-3-5-13/h1-12H/b11-10+,16-12-

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)=95.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.09 g/mol  logS: -6.7188  SlogP: 5.7329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01178  Sterimol/B1: 2.66693  Sterimol/B2: 2.70794  Sterimol/B3: 3.1968
  Sterimol/B4: 5.05378  Sterimol/L: 18.359 
 
 Surface and Volume Properties
  Accessible surface: 550.595  Positive charged surface: 198.972  Negative charged surface: 351.622  Volume: 299.75
  Hydrophobic surface: 515.583  Hydrophilic surface: 35.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.