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


ALFAAESAR-ZINC00404196

 MMsINC code: MMs00021024
Type: Neutral
Formula: C7H5Br3O
SMILES:   Brc1c(C)c(Br)cc(Br)c1O
InChI:   InChI=1/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3

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)=38.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.828 g/mol  logS: -4.45457  SlogP: 3.98812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329006  Sterimol/B1: 2.2919  Sterimol/B2: 2.50127  Sterimol/B3: 4.58271
  Sterimol/B4: 5.22358  Sterimol/L: 10.1658 
 
 Surface and Volume Properties
  Accessible surface: 387.967  Positive charged surface: 92.406  Negative charged surface: 295.561  Volume: 193.875
  Hydrophobic surface: 353.157  Hydrophilic surface: 34.81
 
 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.