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PUBCHEM-ZINC02597204

 MMsINC code: MMs02905371
Type: Tautomer
Formula: C20H24N2O4
SMILES:   O(C(=O)CC)c1ccc(cc1OCC)\C=C\1/N=C2N(CCCCC2)C/1=O
InChI:   InChI=1/C20H24N2O4/c1-3-19(23)26-16-10-9-14(13-17(16)25-4-2)12-15-20(24)22-11-7-5-6-8-18(22)21-15/h9-10,12-13H,3-8,11H2,1-2H3/b15-12-

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Potential Energy
Epot(MMFF94)=90.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -4.19626  SlogP: 3.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360919  Sterimol/B1: 2.2425  Sterimol/B2: 2.24456  Sterimol/B3: 4.37372
  Sterimol/B4: 8.62595  Sterimol/L: 17.8207 
 
 Surface and Volume Properties
  Accessible surface: 647.885  Positive charged surface: 447.161  Negative charged surface: 200.724  Volume: 345.625
  Hydrophobic surface: 522.931  Hydrophilic surface: 124.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02905369
PUBCHEM-ZINC02597204