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PUBCHEM-ZINC00348064

 MMsINC code: MMs02660797
Type: Neutral
Formula: C16H20N2O4
SMILES:   O(C(=O)C1NN=C(C(OC)=O)C1c1ccccc1)C(C)(C)C
InChI:   InChI=1/C16H20N2O4/c1-16(2,3)22-15(20)13-11(10-8-6-5-7-9-10)12(17-18-13)14(19)21-4/h5-9,11,13,18H,1-4H3/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=110.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -3.36469  SlogP: 1.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151636  Sterimol/B1: 2.29503  Sterimol/B2: 4.02668  Sterimol/B3: 5.51428
  Sterimol/B4: 7.25485  Sterimol/L: 14.0181 
 
 Surface and Volume Properties
  Accessible surface: 559.985  Positive charged surface: 371.939  Negative charged surface: 188.046  Volume: 295.25
  Hydrophobic surface: 399.658  Hydrophilic surface: 160.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.