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PUBCHEM-ZINC02036636

 MMsINC code: MMs02861375
Type: Neutral
Formula: C15H17FN2O3
SMILES:   Fc1ccc(cc1)C(O)c1cnc(OCC)nc1OCC
InChI:   InChI=1/C15H17FN2O3/c1-3-20-14-12(9-17-15(18-14)21-4-2)13(19)10-5-7-11(16)8-6-10/h5-9,13,19H,3-4H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=32.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.31 g/mol  logS: -3.78982  SlogP: 2.5903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128692  Sterimol/B1: 2.42573  Sterimol/B2: 4.07579  Sterimol/B3: 4.37624
  Sterimol/B4: 9.27548  Sterimol/L: 14.473 
 
 Surface and Volume Properties
  Accessible surface: 530.338  Positive charged surface: 350.45  Negative charged surface: 179.888  Volume: 274.5
  Hydrophobic surface: 406.869  Hydrophilic surface: 123.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.