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IBS-ZINC02309252

 MMsINC code: MMs01829058
Type: Neutral
Formula: C16H22F3N3O3
SMILES:   FC(F)(F)C(Nc1ncc(cc1)C)(NC(=O)CCCC)C(OCC)=O
InChI:   InChI=1/C16H22F3N3O3/c1-4-6-7-13(23)22-15(16(17,18)19,14(24)25-5-2)21-12-9-8-11(3)10-20-12/h8-10H,4-7H2,1-3H3,(H,20,21)(H,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=101.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.364 g/mol  logS: -3.6814  SlogP: 3.34992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214031  Sterimol/B1: 2.76646  Sterimol/B2: 4.18405  Sterimol/B3: 5.65478
  Sterimol/B4: 7.55828  Sterimol/L: 15.6786 
 
 Surface and Volume Properties
  Accessible surface: 606.572  Positive charged surface: 386.936  Negative charged surface: 219.636  Volume: 319.75
  Hydrophobic surface: 413.725  Hydrophilic surface: 192.847
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.