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


CHEMBRIDGE-ZINC00453097

MMsINC code: MMs00619430

Type: Neutral
Formula: C16H13ClF3NO2
SMILES:   Clc1ccc(NC(=O)C(Oc2ccccc2)C)cc1C(F)(F)F
InChI:   InChI=1/C16H13ClF3NO2/c1-10(23-12-5-3-2-4-6-12)15(22)21-11-7-8-14(17)13(9-11)16(18,19)20/h2-10H,1H3,(H,21,22)/t10-/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)=89.1113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.732 g/mol  logS: -5.54974  SlogP: 5.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587082  Sterimol/B1: 1.98019  Sterimol/B2: 3.80998  Sterimol/B3: 4.61061
  Sterimol/B4: 5.57245  Sterimol/L: 17.2422 
 
 Surface and Volume Properties
  Accessible surface: 552.879  Positive charged surface: 232.662  Negative charged surface: 320.217  Volume: 285.875
  Hydrophobic surface: 395.304  Hydrophilic surface: 157.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.