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PUBCHEM-ZINC00580831

 MMsINC code: MMs02709542
Type: Neutral
Formula: C17H16N2O3
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)CCc1ccccc1
InChI:   InChI=1/C17H16N2O3/c20-16(11-10-13-6-2-1-3-7-13)19-18-12-14-8-4-5-9-15(14)17(21)22/h1-9,12H,10-11H2,(H,19,20)(H,21,22)/b18-12+

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Potential Energy
Epot(MMFF94)=80.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.45094  SlogP: 2.46767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296399  Sterimol/B1: 3.5964  Sterimol/B2: 3.70577  Sterimol/B3: 4.46787
  Sterimol/B4: 5.37186  Sterimol/L: 18.5702 
 
 Surface and Volume Properties
  Accessible surface: 573.857  Positive charged surface: 335.865  Negative charged surface: 237.992  Volume: 285.375
  Hydrophobic surface: 407.226  Hydrophilic surface: 166.631
 
 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


MMs02709543
PUBCHEM-ZINC00580831