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ALFAAESAR-ZINC01846415

 MMsINC code: MMs00022228
Type: Neutral
Formula: C9H17NO5
SMILES:   OC(C(CO)(C)C)C(=O)NCCC(O)=O
InChI:   InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=34.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: 0.1589  SlogP: -1.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133088  Sterimol/B1: 2.75375  Sterimol/B2: 3.39153  Sterimol/B3: 4.42182
  Sterimol/B4: 4.99956  Sterimol/L: 13.3637 
 
 Surface and Volume Properties
  Accessible surface: 425.514  Positive charged surface: 288.279  Negative charged surface: 137.235  Volume: 202.375
  Hydrophobic surface: 182.57  Hydrophilic surface: 242.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00022229
ALFAAESAR-ZINC01846415