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ENAMINE-ZINC03537363

 MMsINC code: MMs01496839
Type: Neutral
Formula: C19H22N2O6
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)N2CCOCC2)=O)c1C
InChI:   InChI=1/C19H22N2O6/c1-13-17(14(2)27-20-13)11-25-16-5-3-15(4-6-16)19(23)26-12-18(22)21-7-9-24-10-8-21/h3-6H,7-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=105.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -3.21608  SlogP: 2.15244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537161  Sterimol/B1: 2.2057  Sterimol/B2: 2.93498  Sterimol/B3: 6.07147
  Sterimol/B4: 7.08033  Sterimol/L: 20.2567 
 
 Surface and Volume Properties
  Accessible surface: 660.062  Positive charged surface: 431.414  Negative charged surface: 228.649  Volume: 348.375
  Hydrophobic surface: 538.869  Hydrophilic surface: 121.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.