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PUBCHEM-ZINC06565692

 MMsINC code: MMs03800660
Type: Tautomer
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=N)C=1C(=O)CC(CC=1O)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/h1-3,5-6,14,23,26H,4,7-12H2/b23-15+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=92.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.49605  SlogP: 4.10471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595013  Sterimol/B1: 2.9248  Sterimol/B2: 3.70174  Sterimol/B3: 4.1475
  Sterimol/B4: 6.25264  Sterimol/L: 19.1738 
 
 Surface and Volume Properties
  Accessible surface: 634.966  Positive charged surface: 368.116  Negative charged surface: 266.85  Volume: 356.625
  Hydrophobic surface: 480.36  Hydrophilic surface: 154.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs03800658
PUBCHEM-ZINC06565692