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PUBCHEM-ZINC06308030

 MMsINC code: MMs03668935
Type: Tautomer
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C)/CC(CC1=O)(C)C
InChI:   InChI=1/C19H24N2O4/c1-19(2)9-12(20-3)17(15(24)10-19)14(23)8-7-11-18-13(22)5-4-6-16(18)25-21-11/h17H,4-10H2,1-3H3/b20-12-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=100.058 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: 0.0592725  Sterimol/B1: 2.32845  Sterimol/B2: 4.39994  Sterimol/B3: 4.55245
  Sterimol/B4: 4.74849  Sterimol/L: 17.0587 
 
 Surface and Volume Properties
  Accessible surface: 574.583  Positive charged surface: 386.935  Negative charged surface: 187.648  Volume: 326.375
  Hydrophobic surface: 435.584  Hydrophilic surface: 138.999
 
 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:


MMs03668934
PUBCHEM-ZINC06308030