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


PUBCHEM-ZINC03757400

 MMsINC code: MMs03071954
Type: Neutral
Formula: C21H18F3NO2
SMILES:   FC(F)(F)c1ccccc1-c1nc2c(cc(cc2)C(CC)C)c(c1)C(O)=O
InChI:   InChI=1/C21H18F3NO2/c1-3-12(2)13-8-9-18-15(10-13)16(20(26)27)11-19(25-18)14-6-4-5-7-17(14)21(22,23)24/h4-12H,3H2,1-2H3,(H,26,27)/t12-/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)=110.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.374 g/mol  logS: -7.41413  SlogP: 6.4438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350595  Sterimol/B1: 2.38138  Sterimol/B2: 4.86379  Sterimol/B3: 4.87827
  Sterimol/B4: 6.81298  Sterimol/L: 17.232 
 
 Surface and Volume Properties
  Accessible surface: 583.451  Positive charged surface: 298.455  Negative charged surface: 273.323  Volume: 330.875
  Hydrophobic surface: 367.246  Hydrophilic surface: 216.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03071955
PUBCHEM-ZINC03757400