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IBS-ZINC00542816

 MMsINC code: MMs01751409
Type: Neutral
Formula: C17H16N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(O)cc1O)c1cc(OC)ccc1
InChI:   InChI=1/C17H16N2O4/c1-10-17(23-13-5-3-4-12(9-13)22-2)16(19-18-10)14-7-6-11(20)8-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=100.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -3.63868  SlogP: 3.59722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103922  Sterimol/B1: 2.28393  Sterimol/B2: 2.99379  Sterimol/B3: 4.87582
  Sterimol/B4: 10.2931  Sterimol/L: 14.0317 
 
 Surface and Volume Properties
  Accessible surface: 547.252  Positive charged surface: 364.852  Negative charged surface: 182.4  Volume: 290.25
  Hydrophobic surface: 387.005  Hydrophilic surface: 160.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.