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


PUBCHEM-ZINC06524609

 MMsINC code: MMs03782649
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-/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)=56.9121 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: 0.0959324  Sterimol/B1: 3.31142  Sterimol/B2: 3.72024  Sterimol/B3: 4.62863
  Sterimol/B4: 6.90823  Sterimol/L: 13.1895 
 
 Surface and Volume Properties
  Accessible surface: 504.56  Positive charged surface: 216.172  Negative charged surface: 288.388  Volume: 256.25
  Hydrophobic surface: 248.214  Hydrophilic surface: 256.346
 
 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.