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PUBCHEM-ZINC06565781

 MMsINC code: MMs03800862
Type: Tautomer
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C1C(=N)CCCC1=O
InChI:   InChI=1/C22H22N2O4/c23-15-7-4-8-17(25)21(15)18(26)10-9-16-22-19(27)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14,21,23H,4,7-12H2/b23-15+/t14-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=77.9396 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: 0.0522509  Sterimol/B1: 2.58544  Sterimol/B2: 3.35575  Sterimol/B3: 4.39229
  Sterimol/B4: 6.16972  Sterimol/L: 20.1697 
 
 Surface and Volume Properties
  Accessible surface: 647.348  Positive charged surface: 383.106  Negative charged surface: 264.241  Volume: 355.5
  Hydrophobic surface: 489.681  Hydrophilic surface: 157.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs03800861
PUBCHEM-ZINC06565781