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


APOLLO-ZINC02387748

 MMsINC code: MMs00052096
Type: Neutral
Formula: C17H9ClF3NO3
SMILES:   ClC1(NC(=O)c2ccc(cc2)C(F)(F)F)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C17H9ClF3NO3/c18-16(13(23)11-3-1-2-4-12(11)14(16)24)22-15(25)9-5-7-10(8-6-9)17(19,20)21/h1-8H,(H,22,25)

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)=96.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.71 g/mol  logS: -5.9618  SlogP: 4.1809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765928  Sterimol/B1: 2.64502  Sterimol/B2: 3.34831  Sterimol/B3: 4.87417
  Sterimol/B4: 7.08286  Sterimol/L: 15.2377 
 
 Surface and Volume Properties
  Accessible surface: 544.992  Positive charged surface: 174.242  Negative charged surface: 370.75  Volume: 288.125
  Hydrophobic surface: 289.43  Hydrophilic surface: 255.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.