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PUBCHEM-ZINC04523268

 MMsINC code: MMs03128093
Type: Neutral
Formula: C8H16N2O3
SMILES:   O(C(C)(C)C)C(=O)C(N)CC(=O)N
InChI:   InChI=1/C8H16N2O3/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H2,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=45.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.83218  SlogP: -0.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117822  Sterimol/B1: 2.0879  Sterimol/B2: 3.02537  Sterimol/B3: 4.8371
  Sterimol/B4: 4.85269  Sterimol/L: 12.2596 
 
 Surface and Volume Properties
  Accessible surface: 405.036  Positive charged surface: 286.712  Negative charged surface: 118.324  Volume: 183.75
  Hydrophobic surface: 176.334  Hydrophilic surface: 228.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.