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PUBCHEM-ZINC05797742

 MMsINC code: MMs03390456
Type: Neutral
Formula: C18H20N2O4
SMILES:   Oc1cc(ccc1O)C(\N=C\c1ccc(N(C)C)cc1)C(OC)=O
InChI:   InChI=1/C18H20N2O4/c1-20(2)14-7-4-12(5-8-14)11-19-17(18(23)24-3)13-6-9-15(21)16(22)10-13/h4-11,17,21-22H,1-3H3/b19-11+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=118.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -2.86534  SlogP: 2.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096799  Sterimol/B1: 3.41228  Sterimol/B2: 4.46659  Sterimol/B3: 5.31511
  Sterimol/B4: 6.08189  Sterimol/L: 16.905 
 
 Surface and Volume Properties
  Accessible surface: 618.038  Positive charged surface: 451.285  Negative charged surface: 166.753  Volume: 318.75
  Hydrophobic surface: 474.776  Hydrophilic surface: 143.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.