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CHEMDIV-ZINC04937965

 MMsINC code: MMs00971479
Type: Neutral
Formula: C17H22N2O4
SMILES:   o1nc(cc1-c1ccc(OC)cc1)CCCC(=O)NCCOC
InChI:   InChI=1/C17H22N2O4/c1-21-11-10-18-17(20)5-3-4-14-12-16(23-19-14)13-6-8-15(22-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=68.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.06364  SlogP: 2.43547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233109  Sterimol/B1: 2.57323  Sterimol/B2: 3.30459  Sterimol/B3: 4.03901
  Sterimol/B4: 5.90259  Sterimol/L: 22.4766 
 
 Surface and Volume Properties
  Accessible surface: 635.4  Positive charged surface: 474.446  Negative charged surface: 160.954  Volume: 314.25
  Hydrophobic surface: 549.459  Hydrophilic surface: 85.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.