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CHEMDIV-ZINC06876395

 MMsINC code: MMs01051477
Type: Neutral
Formula: C18H21FN2O3
SMILES:   Fc1ccc(cc1)-c1onc(c1)COCC(=O)N1CCCCC1C
InChI:   InChI=1/C18H21FN2O3/c1-13-4-2-3-9-21(13)18(22)12-23-11-16-10-17(24-20-16)14-5-7-15(19)8-6-14/h5-8,10,13H,2-4,9,11-12H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=101.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.375 g/mol  logS: -4.13845  SlogP: 3.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201854  Sterimol/B1: 2.44842  Sterimol/B2: 2.57707  Sterimol/B3: 3.66672
  Sterimol/B4: 7.38746  Sterimol/L: 18.4518 
 
 Surface and Volume Properties
  Accessible surface: 593.541  Positive charged surface: 386.658  Negative charged surface: 206.883  Volume: 313.25
  Hydrophobic surface: 520.579  Hydrophilic surface: 72.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.