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ASINEX-ZINC04870502

 MMsINC code: MMs00390474
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C)c1cc(O)c(cc1)-c1n[nH]c(c1)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O2/c1-11-3-5-12(6-4-11)15-10-16(19-18-15)14-8-7-13(21-2)9-17(14)20/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=81.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.77363  SlogP: 3.76632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00508799  Sterimol/B1: 2.36368  Sterimol/B2: 2.50709  Sterimol/B3: 2.87727
  Sterimol/B4: 5.94738  Sterimol/L: 18.0477 
 
 Surface and Volume Properties
  Accessible surface: 534.102  Positive charged surface: 333.801  Negative charged surface: 200.3  Volume: 275.875
  Hydrophobic surface: 425.014  Hydrophilic surface: 109.088
 
 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: no related molecules available.