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ENAMINE-ZINC05391243

 MMsINC code: MMs01608737
Type: Neutral
Formula: C17H20N2O4
SMILES:   o1nc(CC)c(C(OCC(=O)Nc2ccc(cc2)CC)=O)c1C
InChI:   InChI=1/C17H20N2O4/c1-4-12-6-8-13(9-7-12)18-15(20)10-22-17(21)16-11(3)23-19-14(16)5-2/h6-9H,4-5,10H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=76.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -4.22708  SlogP: 2.90326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514351  Sterimol/B1: 3.61985  Sterimol/B2: 3.87262  Sterimol/B3: 4.62336
  Sterimol/B4: 5.62092  Sterimol/L: 18.5013 
 
 Surface and Volume Properties
  Accessible surface: 608.444  Positive charged surface: 371.137  Negative charged surface: 237.307  Volume: 305.875
  Hydrophobic surface: 464.96  Hydrophilic surface: 143.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.