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PUBCHEM-ZINC06387255

 MMsINC code: MMs03700658
Type: Neutral
Formula: C20H26N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(NOCC)=C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C20H26N2O5/c1-4-26-21-12(18-15(24)10-20(2,3)11-16(18)25)8-9-13-19-14(23)6-5-7-17(19)27-22-13/h21H,4-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=86.4805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.38218  SlogP: 2.87954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696043  Sterimol/B1: 2.39605  Sterimol/B2: 3.35496  Sterimol/B3: 3.41703
  Sterimol/B4: 12.0076  Sterimol/L: 14.497 
 
 Surface and Volume Properties
  Accessible surface: 627.747  Positive charged surface: 423.564  Negative charged surface: 204.183  Volume: 356.5
  Hydrophobic surface: 473.638  Hydrophilic surface: 154.109
 
 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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Ions/Tautomers related molecules: no related molecules available.