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


PUBCHEM-ZINC06567298

 MMsINC code: MMs03801290
Type: Neutral
Formula: C14H9F4NO2
SMILES:   Fc1c2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)ccc1
InChI:   InChI=1/C14H9F4NO2/c15-9-2-1-3-10-11(9)13(14(16,17)18,21-12(20)19-10)7-6-8-4-5-8/h1-3,8H,4-5H2,(H,19,20)/t13-/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)=42.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.223 g/mol  logS: -5.34161  SlogP: 4.29021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129497  Sterimol/B1: 2.85591  Sterimol/B2: 3.22463  Sterimol/B3: 4.40403
  Sterimol/B4: 7.35734  Sterimol/L: 13.0096 
 
 Surface and Volume Properties
  Accessible surface: 468.995  Positive charged surface: 216.554  Negative charged surface: 252.442  Volume: 236.875
  Hydrophobic surface: 258.541  Hydrophilic surface: 210.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.