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PUBCHEM-ZINC06311208

 MMsINC code: MMs03669845
Type: Tautomer
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCC)/CCCC1=O
InChI:   InChI=1/C19H24N2O4/c1-2-11-20-12-5-3-6-14(22)18(12)16(24)10-9-13-19-15(23)7-4-8-17(19)25-21-13/h18H,2-11H2,1H3/b20-12+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=59.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.31522  SlogP: 2.91544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416996  Sterimol/B1: 2.70432  Sterimol/B2: 2.72346  Sterimol/B3: 4.26043
  Sterimol/B4: 7.35786  Sterimol/L: 18.206 
 
 Surface and Volume Properties
  Accessible surface: 613.961  Positive charged surface: 409.662  Negative charged surface: 204.299  Volume: 331.625
  Hydrophobic surface: 471.972  Hydrophilic surface: 141.989
 
 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:


MMs03669844
PUBCHEM-ZINC06311208