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


AURORAFEINCHEMIE-ZINC00004531

 MMsINC code: MMs00445500
Type: Ionized
Formula: C16H17F3NO+
SMILES:   FC(F)(F)c1ccc(OC(CC[NH3+])c2ccccc2)cc1
InChI:   InChI=1/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/p+1/t15-/m0/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)=56.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.312 g/mol  logS: -4.12845  SlogP: 3.8645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1359  Sterimol/B1: 2.44777  Sterimol/B2: 3.58949  Sterimol/B3: 3.98198
  Sterimol/B4: 9.61282  Sterimol/L: 12.6626 
 
 Surface and Volume Properties
  Accessible surface: 528.763  Positive charged surface: 296.127  Negative charged surface: 232.635  Volume: 272.875
  Hydrophobic surface: 347.716  Hydrophilic surface: 181.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00445499
AURORAFEINCHEMIE-ZINC00004531