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


CHEMBLOCK-ZINC02228058

 MMsINC code: MMs00530709
Type: Tautomer
Formula: C10H6BrF3O2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(/O)\C(F)(F)F
InChI:   InChI=1/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,16H/b9-5-

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)=72.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.054 g/mol  logS: -4.04307  SlogP: 4.0559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01291  Sterimol/B1: 2.53791  Sterimol/B2: 2.63684  Sterimol/B3: 2.63928
  Sterimol/B4: 5.24572  Sterimol/L: 13.7499 
 
 Surface and Volume Properties
  Accessible surface: 421.106  Positive charged surface: 113.202  Negative charged surface: 307.904  Volume: 198.25
  Hydrophobic surface: 248.596  Hydrophilic surface: 172.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00530707
CHEMBLOCK-ZINC02228058