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PUBCHEM-ZINC06308596

 MMsINC code: MMs03669285
Type: Tautomer
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\C)/CCCC1=O
InChI:   InChI=1/C19H24N2O4/c1-19(2)9-15(24)18-12(21-25-16(18)10-19)7-8-14(23)17-11(20-3)5-4-6-13(17)22/h17H,4-10H2,1-3H3/b20-11-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.81668  SlogP: 2.77134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0764366  Sterimol/B1: 3.43644  Sterimol/B2: 3.91168  Sterimol/B3: 4.08908
  Sterimol/B4: 5.58763  Sterimol/L: 16.0943 
 
 Surface and Volume Properties
  Accessible surface: 590.164  Positive charged surface: 386.894  Negative charged surface: 203.27  Volume: 329.25
  Hydrophobic surface: 437.05  Hydrophilic surface: 153.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03669284
PUBCHEM-ZINC06308596