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


CHEMDIV-ZINC00559562

 MMsINC code: MMs00855322
Type: Ionized
Formula: C17H19FNO2-
SMILES:   Fc1ccc(cc1)-c1n(CC(C)C)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C17H20FNO2/c1-12(2)11-19-15(8-10-17(20)21)7-9-16(19)13-3-5-14(18)6-4-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21)/p-1

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)=29.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.342 g/mol  logS: -3.46918  SlogP: 2.89907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183301  Sterimol/B1: 2.36515  Sterimol/B2: 3.86156  Sterimol/B3: 3.9225
  Sterimol/B4: 7.96496  Sterimol/L: 14.9167 
 
 Surface and Volume Properties
  Accessible surface: 522.416  Positive charged surface: 297.395  Negative charged surface: 225.021  Volume: 287.75
  Hydrophobic surface: 390.712  Hydrophilic surface: 131.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00855321
CHEMDIV-ZINC00559562