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PUBCHEM-ZINC06565798

 MMsINC code: MMs03800930
Type: Tautomer
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CC/C(/O)=C/1\C(=N)CCCC\1=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/h1-3,5-6,14,23,26H,4,7-12H2/b21-18+,23-15+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=92.8471 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: 0.0481766  Sterimol/B1: 3.51081  Sterimol/B2: 3.55091  Sterimol/B3: 3.65241
  Sterimol/B4: 6.8968  Sterimol/L: 18.5815 
 
 Surface and Volume Properties
  Accessible surface: 621.227  Positive charged surface: 375.844  Negative charged surface: 245.383  Volume: 356.625
  Hydrophobic surface: 478.62  Hydrophilic surface: 142.607
 
 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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Parent related molecule:


MMs03800927
PUBCHEM-ZINC06565798