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BACHEM-ZINC02517109

 MMsINC code: MMs00483307
Type: Neutral
Formula: C9H16N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)C(=O)N
InChI:   InChI=1/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(10)14)4-6(12)13/h5H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -0.97788  SlogP: -0.1603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960492  Sterimol/B1: 2.11348  Sterimol/B2: 4.22896  Sterimol/B3: 4.70178
  Sterimol/B4: 5.49574  Sterimol/L: 12.1029 
 
 Surface and Volume Properties
  Accessible surface: 449.87  Positive charged surface: 293.519  Negative charged surface: 156.351  Volume: 210.875
  Hydrophobic surface: 175.017  Hydrophilic surface: 274.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00483308
BACHEM-ZINC02517109