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


PUBCHEM-ZINC06524607

 MMsINC code: MMs03782647
Type: Neutral
Formula: C14H9ClF3NO3
SMILES:   Clc1cc2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)cc1O
InChI:   InChI=1/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m1/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)=57.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.677 g/mol  logS: -5.41897  SlogP: 4.51011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124548  Sterimol/B1: 3.5607  Sterimol/B2: 4.12067  Sterimol/B3: 4.54884
  Sterimol/B4: 6.71912  Sterimol/L: 13.3236 
 
 Surface and Volume Properties
  Accessible surface: 508.503  Positive charged surface: 217.062  Negative charged surface: 291.441  Volume: 255.25
  Hydrophobic surface: 249.17  Hydrophilic surface: 259.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.