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IBS-ZINC00245648

 MMsINC code: MMs01733638
Type: Neutral
Formula: C18H16N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1ccc(O)cc1O
InChI:   InChI=1/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=92.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.48157  SlogP: 3.23452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101972  Sterimol/B1: 2.44463  Sterimol/B2: 3.30732  Sterimol/B3: 4.04017
  Sterimol/B4: 9.8379  Sterimol/L: 13.5606 
 
 Surface and Volume Properties
  Accessible surface: 550.815  Positive charged surface: 379.541  Negative charged surface: 171.274  Volume: 296.25
  Hydrophobic surface: 372.868  Hydrophilic surface: 177.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.