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


CHEMBLOCK-ZINC04575323

 MMsINC code: MMs00557787
Type: Ionized
Formula: C20H14ClF3NO2-
SMILES:   Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H15ClF3NO2/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(26)27)25(18)17-3-1-2-14(12-17)20(22,23)24/h1-8,10,12H,9,11H2,(H,26,27)/p-1

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)=74.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.784 g/mol  logS: -6.05815  SlogP: 4.81047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170453  Sterimol/B1: 2.24839  Sterimol/B2: 3.15902  Sterimol/B3: 5.53237
  Sterimol/B4: 8.20197  Sterimol/L: 15.8215 
 
 Surface and Volume Properties
  Accessible surface: 584.214  Positive charged surface: 235.921  Negative charged surface: 348.294  Volume: 332.875
  Hydrophobic surface: 394.737  Hydrophilic surface: 189.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs00557786
CHEMBLOCK-ZINC04575323