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PUBCHEM-ZINC06565798

 MMsINC code: MMs03800928
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+/m1/s1

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Potential Energy
Epot(MMFF94)=69.2526 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: 0.050116  Sterimol/B1: 3.41053  Sterimol/B2: 3.41089  Sterimol/B3: 3.47035
  Sterimol/B4: 6.41545  Sterimol/L: 19.2625 
 
 Surface and Volume Properties
  Accessible surface: 643.22  Positive charged surface: 371.002  Negative charged surface: 272.219  Volume: 358.25
  Hydrophobic surface: 480.021  Hydrophilic surface: 163.199
 
 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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MMs03800927
PUBCHEM-ZINC06565798