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BACHEM-ZINC02560670

 MMsINC code: MMs00483812
Type: Neutral
Formula: C8H16N2O3
SMILES:   O(C(C)(C)C)C(=O)CC(N)C(=O)N
InChI:   InChI=1/C8H16N2O3/c1-8(2,3)13-6(11)4-5(9)7(10)12/h5H,4,9H2,1-3H3,(H2,10,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.83218  SlogP: -0.4692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109947  Sterimol/B1: 2.47571  Sterimol/B2: 3.34857  Sterimol/B3: 3.51624
  Sterimol/B4: 4.73764  Sterimol/L: 12.4523 
 
 Surface and Volume Properties
  Accessible surface: 404.103  Positive charged surface: 274.987  Negative charged surface: 129.116  Volume: 183.125
  Hydrophobic surface: 180.373  Hydrophilic surface: 223.73
 
 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


MMs00483813
BACHEM-ZINC02560670