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ENAMINE-ZINC03330784

 MMsINC code: MMs01376524
Type: Neutral
Formula: C20H22N2O5
SMILES:   o1nc(C)c(COC(=O)C(N2C(=O)c3c(cccc3)C2=O)CC(C)C)c1C
InChI:   InChI=1/C20H22N2O5/c1-11(2)9-17(20(25)26-10-16-12(3)21-27-13(16)4)22-18(23)14-7-5-6-8-15(14)19(22)24/h5-8,11,17H,9-10H2,1-4H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=66.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -4.94335  SlogP: 3.31194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171322  Sterimol/B1: 2.3381  Sterimol/B2: 2.52772  Sterimol/B3: 6.64052
  Sterimol/B4: 8.07128  Sterimol/L: 16.6554 
 
 Surface and Volume Properties
  Accessible surface: 636.454  Positive charged surface: 354.551  Negative charged surface: 281.903  Volume: 349.625
  Hydrophobic surface: 487.217  Hydrophilic surface: 149.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.