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ALFAAESAR-ZINC01576242

 MMsINC code: MMs00021337
Type: Ionized
Formula: C9H16NO5-
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)/p-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=11.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.229 g/mol  logS: -1.20252  SlogP: -0.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110471  Sterimol/B1: 2.2864  Sterimol/B2: 3.40125  Sterimol/B3: 3.75862
  Sterimol/B4: 6.55053  Sterimol/L: 12.2741 
 
 Surface and Volume Properties
  Accessible surface: 421.912  Positive charged surface: 267.695  Negative charged surface: 154.217  Volume: 203.75
  Hydrophobic surface: 218.226  Hydrophilic surface: 203.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00021336
ALFAAESAR-ZINC01576242