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CHEMBRIDGE-ZINC00239686

 MMsINC code: MMs00597538
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(O)cc1O)c1ccc(cc1)CCC
InChI:   InChI=1/C19H20N2O3/c1-3-4-13-5-8-15(9-6-13)24-19-12(2)20-21-18(19)16-10-7-14(22)11-17(16)23/h5-11,22-23H,3-4H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=94.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.09266  SlogP: 4.54109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913527  Sterimol/B1: 2.76349  Sterimol/B2: 4.94537  Sterimol/B3: 5.12409
  Sterimol/B4: 7.19047  Sterimol/L: 15.9468 
 
 Surface and Volume Properties
  Accessible surface: 582.739  Positive charged surface: 384.562  Negative charged surface: 198.177  Volume: 317.375
  Hydrophobic surface: 434.399  Hydrophilic surface: 148.34
 
 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.