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IBS-ZINC00543802

 MMsINC code: MMs01751766
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1cc(O)c(cc1)-c1n[nH]cc1-c1ccc(OC)cc1
InChI:   InChI=1/C17H16N2O3/c1-21-12-5-3-11(4-6-12)15-10-18-19-17(15)14-8-7-13(22-2)9-16(14)20/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=92.1241 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: 0.146987  Sterimol/B1: 2.67635  Sterimol/B2: 2.82824  Sterimol/B3: 4.37866
  Sterimol/B4: 9.61263  Sterimol/L: 11.9749 
 
 Surface and Volume Properties
  Accessible surface: 533.076  Positive charged surface: 376.163  Negative charged surface: 156.913  Volume: 283.25
  Hydrophobic surface: 388.457  Hydrophilic surface: 144.619
 
 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.