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ALFAAESAR-ZINC01576242

 MMsINC code: MMs00021336
Type: Neutral
Formula: C9H17NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -0.94207  SlogP: 0.3451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101232  Sterimol/B1: 2.45328  Sterimol/B2: 3.37777  Sterimol/B3: 3.49119
  Sterimol/B4: 6.15202  Sterimol/L: 12.6444 
 
 Surface and Volume Properties
  Accessible surface: 420.092  Positive charged surface: 285.347  Negative charged surface: 134.745  Volume: 203.25
  Hydrophobic surface: 198.149  Hydrophilic surface: 221.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00021337
ALFAAESAR-ZINC01576242