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


IBS-ZINC04817414

 MMsINC code: MMs01898527
Type: Tautomer
Formula: C18H16F3NO2
SMILES:   FC(F)(F)c1ccccc1N\C(=C/C(=O)c1ccc(OC)cc1)\C
InChI:   InChI=1/C18H16F3NO2/c1-12(11-17(23)13-7-9-14(24-2)10-8-13)22-16-6-4-3-5-15(16)18(19,20)21/h3-11,22H,1-2H3/b12-11+

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)=121.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.325 g/mol  logS: -4.96625  SlogP: 5.2241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630627  Sterimol/B1: 2.19433  Sterimol/B2: 2.95169  Sterimol/B3: 5.05034
  Sterimol/B4: 6.57872  Sterimol/L: 17.0884 
 
 Surface and Volume Properties
  Accessible surface: 562.376  Positive charged surface: 289.601  Negative charged surface: 272.775  Volume: 297.5
  Hydrophobic surface: 430.834  Hydrophilic surface: 131.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs01898526
IBS-ZINC04817414