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


CHEMBRIDGE-ZINC01644568

 MMsINC code: MMs00694835
Type: Neutral
Formula: C13H13ClF6N2O3
SMILES:   Clc1cc(NC(NC(OCC)=O)(C(F)(F)F)C(F)(F)F)c(OC)cc1
InChI:   InChI=1/C13H13ClF6N2O3/c1-3-25-10(23)22-11(12(15,16)17,13(18,19)20)21-8-6-7(14)4-5-9(8)24-2/h4-6,21H,3H2,1-2H3,(H,22,23)

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)=122.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.699 g/mol  logS: -4.76455  SlogP: 5.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297389  Sterimol/B1: 2.34087  Sterimol/B2: 3.73415  Sterimol/B3: 6.04867
  Sterimol/B4: 7.5818  Sterimol/L: 13.0957 
 
 Surface and Volume Properties
  Accessible surface: 540.964  Positive charged surface: 255.428  Negative charged surface: 285.536  Volume: 287.125
  Hydrophobic surface: 318.777  Hydrophilic surface: 222.187
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.