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


PUBCHEM-ZINC00639847

 MMsINC code: MMs02717849
Type: Neutral
Formula: C8H7Br3O
SMILES:   Brc1c(C)c(Br)cc(OC)c1Br
InChI:   InChI=1/C8H7Br3O/c1-4-5(9)3-6(12-2)8(11)7(4)10/h3H,1-2H3

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)=49.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.855 g/mol  logS: -4.8669  SlogP: 4.29112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270227  Sterimol/B1: 2.37782  Sterimol/B2: 2.51219  Sterimol/B3: 4.62758
  Sterimol/B4: 5.98975  Sterimol/L: 10.9563 
 
 Surface and Volume Properties
  Accessible surface: 410.092  Positive charged surface: 145.444  Negative charged surface: 264.648  Volume: 212.5
  Hydrophobic surface: 407.401  Hydrophilic surface: 2.691
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.