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PUBCHEM-ZINC06565345

 MMsINC code: MMs03800170
Type: Neutral
Formula: C16H19F3N2O2
SMILES:   FC(F)(F)C(=O)\C=C\NC(C(C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C16H19F3N2O2/c1-10(2)14(20-9-8-13(22)16(17,18)19)15(23)21-12-6-4-11(3)5-7-12/h4-10,14,20H,1-3H3,(H,21,23)/b9-8+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.334 g/mol  logS: -4.24549  SlogP: 3.61272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338756  Sterimol/B1: 2.99424  Sterimol/B2: 3.28652  Sterimol/B3: 3.52038
  Sterimol/B4: 6.69523  Sterimol/L: 17.9921 
 
 Surface and Volume Properties
  Accessible surface: 570.655  Positive charged surface: 282.053  Negative charged surface: 288.602  Volume: 295.125
  Hydrophobic surface: 345.797  Hydrophilic surface: 224.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03800171
PUBCHEM-ZINC06565345