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


PUBCHEM-ZINC03159392

 MMsINC code: MMs03003018
Type: Neutral
Formula: C11H6BrCl2NO2
SMILES:   Brc1oc(cc1)C(=O)Nc1c(Cl)cccc1Cl
InChI:   InChI=1/C11H6BrCl2NO2/c12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14/h1-5H,(H,15,16)

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)=57.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.984 g/mol  logS: -5.97667  SlogP: 4.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816653  Sterimol/B1: 3.58419  Sterimol/B2: 4.50606  Sterimol/B3: 4.66083
  Sterimol/B4: 4.82728  Sterimol/L: 14.3278 
 
 Surface and Volume Properties
  Accessible surface: 477.972  Positive charged surface: 139.347  Negative charged surface: 338.626  Volume: 237
  Hydrophobic surface: 433.816  Hydrophilic surface: 44.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.