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ALFAAESAR-ZINC02168264

MMsINC code: MMs00022697

Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(C)(C)C)C(=O)NCCC(O)=O
InChI:   InChI=1/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=0.0889303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.69932  SlogP: 0.9858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753952  Sterimol/B1: 2.37474  Sterimol/B2: 2.42104  Sterimol/B3: 4.02061
  Sterimol/B4: 4.87449  Sterimol/L: 14.1459 
 
 Surface and Volume Properties
  Accessible surface: 409.538  Positive charged surface: 278.565  Negative charged surface: 130.974  Volume: 181.75
  Hydrophobic surface: 208.134  Hydrophilic surface: 201.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00022698
ALFAAESAR-ZINC02168264