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ENAMINE-ZINC06935303

 MMsINC code: MMs01713120
Type: Neutral
Formula: C21H21F3NO3-
SMILES:   FC(F)(F)c1cc(NC(=O)c2ccc(cc2C(C)C)C(C)C)c(cc1)C(=O)[O-]
InChI:   InChI=1/C21H22F3NO3/c1-11(2)13-5-7-15(17(9-13)12(3)4)19(26)25-18-10-14(21(22,23)24)6-8-16(18)20(27)28/h5-12H,1-4H3,(H,25,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.397 g/mol  logS: -7.64999  SlogP: 4.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959026  Sterimol/B1: 3.53178  Sterimol/B2: 3.72014  Sterimol/B3: 4.69179
  Sterimol/B4: 7.89885  Sterimol/L: 17.038 
 
 Surface and Volume Properties
  Accessible surface: 644.991  Positive charged surface: 328.531  Negative charged surface: 316.46  Volume: 355.625
  Hydrophobic surface: 378.271  Hydrophilic surface: 266.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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
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Ions/Tautomers related molecules


MMs01713121
ENAMINE-ZINC06935303