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ENAMINE-ZINC06851735

 MMsINC code: MMs01706513
Type: Neutral
Formula: C17H20N2O4
SMILES:   o1nc(cc1C(OCC(=O)Nc1ccc(cc1)C(C)(C)C)=O)C
InChI:   InChI=1/C17H20N2O4/c1-11-9-14(23-19-11)16(21)22-10-15(20)18-13-7-5-12(6-8-13)17(2,3)4/h5-9H,10H2,1-4H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=97.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -4.89528  SlogP: 3.07602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242328  Sterimol/B1: 2.70496  Sterimol/B2: 3.12902  Sterimol/B3: 3.64104
  Sterimol/B4: 5.71785  Sterimol/L: 19.8315 
 
 Surface and Volume Properties
  Accessible surface: 595.997  Positive charged surface: 363.758  Negative charged surface: 232.239  Volume: 302.5
  Hydrophobic surface: 426.388  Hydrophilic surface: 169.609
 
 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.