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BACHEM-ZINC02517109

 MMsINC code: MMs00483308
Type: Ionized
Formula: C9H15N2O5-
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)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-15.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -1.23833  SlogP: -1.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985304  Sterimol/B1: 2.3912  Sterimol/B2: 3.28923  Sterimol/B3: 4.63746
  Sterimol/B4: 4.99133  Sterimol/L: 12.8073 
 
 Surface and Volume Properties
  Accessible surface: 444.808  Positive charged surface: 277.009  Negative charged surface: 167.799  Volume: 210
  Hydrophobic surface: 185.697  Hydrophilic surface: 259.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00483307
BACHEM-ZINC02517109