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IBS-ZINC00509603

 MMsINC code: MMs01743373
Type: Neutral
Formula: C18H16N2O3
SMILES:   O(C)c1ccc(cc1)C(=O)c1c[nH]nc1-c1ccc(cc1O)C
InChI:   InChI=1/C18H16N2O3/c1-11-3-8-14(16(21)9-11)17-15(10-19-20-17)18(22)12-4-6-13(23-2)7-5-12/h3-10,21H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=108.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.45126  SlogP: 3.33032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221564  Sterimol/B1: 2.13779  Sterimol/B2: 3.94838  Sterimol/B3: 4.21376
  Sterimol/B4: 9.67505  Sterimol/L: 12.6462 
 
 Surface and Volume Properties
  Accessible surface: 542.462  Positive charged surface: 342.792  Negative charged surface: 199.671  Volume: 294.25
  Hydrophobic surface: 384.053  Hydrophilic surface: 158.409
 
 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.