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


NCID-ZINC01683084

 MMsINC code: MMs02316683
Type: Neutral
Formula: C8H8Br2O
SMILES:   Brc1c(C)c(Br)c(O)cc1C
InChI:   InChI=1/C8H8Br2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,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)=43.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.959 g/mol  logS: -3.52465  SlogP: 3.53404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469202  Sterimol/B1: 2.50077  Sterimol/B2: 2.53328  Sterimol/B3: 4.23934
  Sterimol/B4: 5.6802  Sterimol/L: 9.97824 
 
 Surface and Volume Properties
  Accessible surface: 371.192  Positive charged surface: 142.448  Negative charged surface: 228.745  Volume: 184.375
  Hydrophobic surface: 327.92  Hydrophilic surface: 43.272
 
 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.