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


ASINEX-ZINC00856077

 MMsINC code: MMs00195056
Type: Neutral
Formula: C19H13ClF3NO3
SMILES:   Clc1ccccc1-c1noc(C)c1C(OC(C(F)(F)F)c1ccccc1)=O
InChI:   InChI=1/C19H13ClF3NO3/c1-11-15(16(24-27-11)13-9-5-6-10-14(13)20)18(25)26-17(19(21,22)23)12-7-3-2-4-8-12/h2-10,17H,1H3/t17-/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)=99.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.764 g/mol  logS: -6.70671  SlogP: 6.27922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212566  Sterimol/B1: 2.11948  Sterimol/B2: 4.17582  Sterimol/B3: 4.4572
  Sterimol/B4: 10.2974  Sterimol/L: 12.502 
 
 Surface and Volume Properties
  Accessible surface: 594.59  Positive charged surface: 238.996  Negative charged surface: 355.594  Volume: 328.125
  Hydrophobic surface: 479.677  Hydrophilic surface: 114.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.