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


PUBCHEM-ZINC03746179

 MMsINC code: MMs03068271
Type: Neutral
Formula: C21H20F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O
InChI:   InChI=1/C21H20F3NO2/c1-20(2,3)14-8-9-17-15(10-14)16(11-18(26)27)19(25-17)12-4-6-13(7-5-12)21(22,23)24/h4-10,25H,11H2,1-3H3,(H,26,27)

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)=93.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.39 g/mol  logS: -7.17696  SlogP: 6.08977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608636  Sterimol/B1: 3.71431  Sterimol/B2: 3.77269  Sterimol/B3: 3.95048
  Sterimol/B4: 6.55618  Sterimol/L: 17.2624 
 
 Surface and Volume Properties
  Accessible surface: 612.829  Positive charged surface: 308.964  Negative charged surface: 300.029  Volume: 337.625
  Hydrophobic surface: 346.991  Hydrophilic surface: 265.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03068272
PUBCHEM-ZINC03746179