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IFLAB-ZINC04374027

 MMsINC code: MMs02049272
Type: Neutral
Formula: C17H22FN3O3
SMILES:   Fc1ccc(N2CC(NC(=O)N3CC(OC(C3)C)C)CC2=O)cc1
InChI:   InChI=1/C17H22FN3O3/c1-11-8-20(9-12(2)24-11)17(23)19-14-7-16(22)21(10-14)15-5-3-13(18)4-6-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,19,23)/t11-,12+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.379 g/mol  logS: -2.66042  SlogP: 1.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825698  Sterimol/B1: 1.99601  Sterimol/B2: 3.80696  Sterimol/B3: 3.99724
  Sterimol/B4: 8.14023  Sterimol/L: 16.8981 
 
 Surface and Volume Properties
  Accessible surface: 588.265  Positive charged surface: 387.972  Negative charged surface: 200.293  Volume: 312
  Hydrophobic surface: 470.125  Hydrophilic surface: 118.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.