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BACHEM-ZINC01576322

 MMsINC code: MMs00482354
Type: Neutral
Formula: C9H16N2O5
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C9H16N2O5/c1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=27.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -0.98997  SlogP: -0.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043124  Sterimol/B1: 2.37478  Sterimol/B2: 2.50034  Sterimol/B3: 4.11146
  Sterimol/B4: 4.87445  Sterimol/L: 16.5146 
 
 Surface and Volume Properties
  Accessible surface: 466.127  Positive charged surface: 315.232  Negative charged surface: 150.895  Volume: 212.375
  Hydrophobic surface: 203.769  Hydrophilic surface: 262.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00482355
BACHEM-ZINC01576322