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CHEMDIV-ZINC02459069

 MMsINC code: MMs00876652
Type: Tautomer
Formula: C22H24N2O4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CC(O)C)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O4/c1-14(25)13-24-19(15-9-11-17(12-10-15)23(2)3)18(21(27)22(24)28)20(26)16-7-5-4-6-8-16/h4-12,14,19,25-26H,13H2,1-3H3/b20-18+/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.91468  SlogP: 2.6506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181972  Sterimol/B1: 2.38589  Sterimol/B2: 3.84008  Sterimol/B3: 4.07494
  Sterimol/B4: 11.2496  Sterimol/L: 14.9832 
 
 Surface and Volume Properties
  Accessible surface: 651.74  Positive charged surface: 452.563  Negative charged surface: 199.177  Volume: 370.875
  Hydrophobic surface: 498.321  Hydrophilic surface: 153.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00876649
CHEMDIV-ZINC02459069