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PUBCHEM-ZINC06565692

 MMsINC code: MMs03800659
Type: Tautomer
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=N)C1C(=O)CC(CC1=O)c1ccccc1
InChI:   InChI=1/C22H22N2O4/c23-15(9-10-16-22-17(25)7-4-8-20(22)28-24-16)21-18(26)11-14(12-19(21)27)13-5-2-1-3-6-13/h1-3,5-6,14,21,23H,4,7-12H2/b23-15+/t14-,21-

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Potential Energy
Epot(MMFF94)=90.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.39439  SlogP: 3.47791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532072  Sterimol/B1: 3.29116  Sterimol/B2: 3.73637  Sterimol/B3: 4.26011
  Sterimol/B4: 5.18718  Sterimol/L: 19.8304 
 
 Surface and Volume Properties
  Accessible surface: 632.981  Positive charged surface: 376.942  Negative charged surface: 256.039  Volume: 352.875
  Hydrophobic surface: 483.037  Hydrophilic surface: 149.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03800658
PUBCHEM-ZINC06565692