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CHEMBRIDGE-ZINC00239558

 MMsINC code: MMs00597521
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(O)c(C)c1O)c1ccccc1
InChI:   InChI=1/C17H16N2O3/c1-10-14(20)9-8-13(16(10)21)15-17(11(2)18-19-15)22-12-6-4-3-5-7-12/h3-9,20-21H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=80.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.74877  SlogP: 3.89704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256395  Sterimol/B1: 2.2785  Sterimol/B2: 5.35035  Sterimol/B3: 5.36332
  Sterimol/B4: 5.9239  Sterimol/L: 12.4082 
 
 Surface and Volume Properties
  Accessible surface: 528.145  Positive charged surface: 326.396  Negative charged surface: 201.748  Volume: 282.875
  Hydrophobic surface: 400.984  Hydrophilic surface: 127.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.