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CHEMSTAR-ZINC04016903

 MMsINC code: MMs01087779
Type: Neutral
Formula: C17H16N2O3
SMILES:   OC(=O)CC\C(=N\NC(=O)c1ccccc1)\c1ccccc1
InChI:   InChI=1/C17H16N2O3/c20-16(21)12-11-15(13-7-3-1-4-8-13)18-19-17(22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,22)(H,20,21)/b18-15+

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Potential Energy
Epot(MMFF94)=81.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.59663  SlogP: 2.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271537  Sterimol/B1: 2.59385  Sterimol/B2: 3.13417  Sterimol/B3: 3.37797
  Sterimol/B4: 8.13129  Sterimol/L: 16.3785 
 
 Surface and Volume Properties
  Accessible surface: 545.495  Positive charged surface: 286.255  Negative charged surface: 259.239  Volume: 283.75
  Hydrophobic surface: 400.152  Hydrophilic surface: 145.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01087780
CHEMSTAR-ZINC04016903