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IBS-ZINC00542897

 MMsINC code: MMs01751441
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1ccccc1-c1c[nH]nc1-c1ccc(OC)cc1O
InChI:   InChI=1/C17H16N2O3/c1-21-11-7-8-13(15(20)9-11)17-14(10-18-19-17)12-5-3-4-6-16(12)22-2/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=98.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.38129  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337825  Sterimol/B1: 3.17828  Sterimol/B2: 4.38798  Sterimol/B3: 5.98499
  Sterimol/B4: 6.63077  Sterimol/L: 12.8294 
 
 Surface and Volume Properties
  Accessible surface: 520.348  Positive charged surface: 363.519  Negative charged surface: 156.83  Volume: 284.625
  Hydrophobic surface: 391.205  Hydrophilic surface: 129.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.