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


PUBCHEM-ZINC06155959

 MMsINC code: MMs03567860
Type: Neutral
Formula: C21H22F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CCCC1C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C21H22F3NO3/c1-2-28-15-8-5-7-14(13-15)19(25-12-6-11-18(25)20(26)27)16-9-3-4-10-17(16)21(22,23)24/h3-5,7-10,13,18-19H,2,6,11-12H2,1H3,(H,26,27)/t18-,19+/m1/s1

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)=138.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.405 g/mol  logS: -5.00659  SlogP: 5.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315699  Sterimol/B1: 2.84457  Sterimol/B2: 5.81533  Sterimol/B3: 6.18986
  Sterimol/B4: 6.5021  Sterimol/L: 13.933 
 
 Surface and Volume Properties
  Accessible surface: 583.839  Positive charged surface: 360.071  Negative charged surface: 223.768  Volume: 347.5
  Hydrophobic surface: 431.625  Hydrophilic surface: 152.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.