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PUBCHEM-ZINC06308538

 MMsINC code: MMs03669237
Type: Tautomer
Formula: C18H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=N)C1C(=O)CCCC1=O
InChI:   InChI=1/C18H22N2O4/c1-18(2)8-14(23)17-11(20-24-15(17)9-18)7-6-10(19)16-12(21)4-3-5-13(16)22/h16,19H,3-9H2,1-2H3/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5923 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: 0.07766  Sterimol/B1: 2.98036  Sterimol/B2: 3.28744  Sterimol/B3: 4.62192
  Sterimol/B4: 4.94742  Sterimol/L: 17.0173 
 
 Surface and Volume Properties
  Accessible surface: 560.92  Positive charged surface: 352.493  Negative charged surface: 208.427  Volume: 311
  Hydrophobic surface: 377.464  Hydrophilic surface: 183.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03669236
PUBCHEM-ZINC06308538