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PUBCHEM-ZINC03204267

 MMsINC code: MMs03007662
Type: Tautomer
Formula: C17H24N2O4
SMILES:   O(C(=O)c1cc(N/C(/O)=C\C(=O)C(C)(C)C)c(N(C)C)cc1)C
InChI:   InChI=1/C17H24N2O4/c1-17(2,3)14(20)10-15(21)18-12-9-11(16(22)23-6)7-8-13(12)19(4)5/h7-10,18,21H,1-6H3/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.67036  SlogP: 2.9657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118828  Sterimol/B1: 2.32648  Sterimol/B2: 5.67542  Sterimol/B3: 5.6773
  Sterimol/B4: 5.94965  Sterimol/L: 15.7075 
 
 Surface and Volume Properties
  Accessible surface: 590.754  Positive charged surface: 450.716  Negative charged surface: 140.038  Volume: 319.875
  Hydrophobic surface: 446.439  Hydrophilic surface: 144.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03007660
PUBCHEM-ZINC03204267