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PUBCHEM-ZINC00481099

 MMsINC code: MMs02689970
Type: Neutral
Formula: C16H17N3O5
SMILES:   O=C1N(C)C(=O)N(C=C1C(=O)NC(OCC)=O)Cc1ccccc1
InChI:   InChI=1/C16H17N3O5/c1-3-24-15(22)17-13(20)12-10-19(16(23)18(2)14(12)21)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,20,22)

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Potential Energy
Epot(MMFF94)=7.06672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -2.94247  SlogP: 1.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670557  Sterimol/B1: 2.96848  Sterimol/B2: 4.74688  Sterimol/B3: 4.87894
  Sterimol/B4: 6.20378  Sterimol/L: 17.2746 
 
 Surface and Volume Properties
  Accessible surface: 585.399  Positive charged surface: 381.803  Negative charged surface: 203.597  Volume: 298.375
  Hydrophobic surface: 408.905  Hydrophilic surface: 176.494
 
 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.