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


CHEMSTAR-ZINC03211696

 MMsINC code: MMs01085466
Type: Neutral
Formula: C25H15BrF3NO2
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1cc(ccc1)C(F)(F)
F
InChI:   InChI=1/C25H15BrF3NO2/c26-24-17-10-3-1-8-15(17)19(16-9-2-4-11-18(16)24)20-21(24)23(32)30(22(20)31)14-7-5-6-13(12-14)25(27,28)29/h1-12,19-21H/t19-,20-,21-,24-/m0/s1

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)=183.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.298 g/mol  logS: -7.3968  SlogP: 6.2316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188689  Sterimol/B1: 2.42777  Sterimol/B2: 4.34936  Sterimol/B3: 5.38925
  Sterimol/B4: 8.91242  Sterimol/L: 15.2536 
 
 Surface and Volume Properties
  Accessible surface: 638.354  Positive charged surface: 244.963  Negative charged surface: 393.391  Volume: 383.25
  Hydrophobic surface: 423.184  Hydrophilic surface: 215.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.