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PUBCHEM-ZINC06311984

 MMsINC code: MMs03670014
Type: Neutral
Formula: C20H26N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C=1/C(=N/OCC)/CC(CC=1O)(C)C
InChI:   InChI=1/C20H26N2O5/c1-4-26-21-13-10-20(2,3)11-16(25)18(13)15(24)9-8-12-19-14(23)6-5-7-17(19)27-22-12/h25H,4-11H2,1-3H3/b21-13+

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Potential Energy
Epot(MMFF94)=90.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.37833  SlogP: 3.71984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10384  Sterimol/B1: 1.98298  Sterimol/B2: 3.79139  Sterimol/B3: 4.96373
  Sterimol/B4: 9.62689  Sterimol/L: 16.1867 
 
 Surface and Volume Properties
  Accessible surface: 634.834  Positive charged surface: 437.53  Negative charged surface: 197.304  Volume: 358.625
  Hydrophobic surface: 451.878  Hydrophilic surface: 182.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.