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


MAYBRIDGE-ZINC04371681

 MMsINC code: MMs02172436
Type: Ionized
Formula: C22H20F3N2O3-
SMILES:   FC(F)(F)c1ccc(cc1)C(CC(=O)NCCc1c2c([nH]c1)cccc2)CC(=O)[O-]
InChI:   InChI=1/C22H21F3N2O3/c23-22(24,25)17-7-5-14(6-8-17)16(12-21(29)30)11-20(28)26-10-9-15-13-27-19-4-2-1-3-18(15)19/h1-8,13,16,27H,9-12H2,(H,26,28)(H,29,30)/p-1/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=46.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.407 g/mol  logS: -4.66299  SlogP: 3.47077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116676  Sterimol/B1: 2.46524  Sterimol/B2: 4.88455  Sterimol/B3: 6.44442
  Sterimol/B4: 7.78268  Sterimol/L: 16.6148 
 
 Surface and Volume Properties
  Accessible surface: 683.371  Positive charged surface: 335.617  Negative charged surface: 343.313  Volume: 373.125
  Hydrophobic surface: 411.289  Hydrophilic surface: 272.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02172435
MAYBRIDGE-ZINC04371681