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IBS-ZINC04039322

 MMsINC code: MMs01876579
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC(C)=C)cc1O)c1ccccc1OC
InChI:   InChI=1/C21H22N2O4/c1-13(2)12-26-15-9-10-16(17(24)11-15)20-21(14(3)22-23-20)27-19-8-6-5-7-18(19)25-4/h5-11,24H,1,12H2,2-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=124.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.56419  SlogP: 4.84652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091849  Sterimol/B1: 3.20673  Sterimol/B2: 4.77401  Sterimol/B3: 5.84936
  Sterimol/B4: 7.4561  Sterimol/L: 16.4629 
 
 Surface and Volume Properties
  Accessible surface: 656.601  Positive charged surface: 430.304  Negative charged surface: 226.297  Volume: 354.75
  Hydrophobic surface: 502.268  Hydrophilic surface: 154.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.