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PUBCHEM-ZINC06308587

 MMsINC code: MMs03669278
Type: Tautomer
Formula: C18H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1C(=N)CCCC1=O
InChI:   InChI=1/C18H22N2O4/c1-18(2)8-14(23)17-11(20-24-15(17)9-18)6-7-13(22)16-10(19)4-3-5-12(16)21/h16,19H,3-9H2,1-2H3/b19-10-/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.92267  SlogP: 2.72031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673528  Sterimol/B1: 3.38658  Sterimol/B2: 3.57821  Sterimol/B3: 3.65724
  Sterimol/B4: 5.96672  Sterimol/L: 16.1334 
 
 Surface and Volume Properties
  Accessible surface: 565.314  Positive charged surface: 347.63  Negative charged surface: 217.684  Volume: 312.75
  Hydrophobic surface: 370.817  Hydrophilic surface: 194.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03669277
PUBCHEM-ZINC06308587