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PUBCHEM-ZINC05913535

 MMsINC code: MMs03442082
Type: Neutral
Formula: C17H18N2O4
SMILES:   Oc1c(O)cc(cc1O)C(=O)N\N=C(/CC)\c1ccc(cc1)C
InChI:   InChI=1/C17H18N2O4/c1-3-13(11-6-4-10(2)5-7-11)18-19-17(23)12-8-14(20)16(22)15(21)9-12/h4-9,20-22H,3H2,1-2H3,(H,19,23)/b18-13-

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Potential Energy
Epot(MMFF94)=114.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.43415  SlogP: 2.65592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478867  Sterimol/B1: 2.1174  Sterimol/B2: 2.41261  Sterimol/B3: 3.8806
  Sterimol/B4: 9.05252  Sterimol/L: 14.2359 
 
 Surface and Volume Properties
  Accessible surface: 573.14  Positive charged surface: 347.33  Negative charged surface: 225.81  Volume: 295.625
  Hydrophobic surface: 353.245  Hydrophilic surface: 219.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.