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PUBCHEM-ZINC06308587

 MMsINC code: MMs03669277
Type: Neutral
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)=58.1996 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: 0.062615  Sterimol/B1: 3.40891  Sterimol/B2: 3.54921  Sterimol/B3: 3.69133
  Sterimol/B4: 5.96376  Sterimol/L: 16.1448 
 
 Surface and Volume Properties
  Accessible surface: 565.553  Positive charged surface: 348.3  Negative charged surface: 217.254  Volume: 310.625
  Hydrophobic surface: 371.115  Hydrophilic surface: 194.438
 
 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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Ions/Tautomers related molecules


MMs03669278
PUBCHEM-ZINC06308587