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NCID-ZINC01702717

 MMsINC code: MMs02331974
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-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7654 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: 0.129315  Sterimol/B1: 2.42798  Sterimol/B2: 4.13273  Sterimol/B3: 4.31805
  Sterimol/B4: 9.28475  Sterimol/L: 14.4821 
 
 Surface and Volume Properties
  Accessible surface: 531.295  Positive charged surface: 348.636  Negative charged surface: 182.659  Volume: 272.5
  Hydrophobic surface: 407.438  Hydrophilic surface: 123.857
 
 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.