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BACHEM-ZINC02526267

 MMsINC code: MMs00483443
Type: Neutral
Formula: C9H17NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)=O)COC
InChI:   InChI=1/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -0.96004  SlogP: 0.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962016  Sterimol/B1: 2.73975  Sterimol/B2: 3.54435  Sterimol/B3: 4.01942
  Sterimol/B4: 4.98837  Sterimol/L: 13.3894 
 
 Surface and Volume Properties
  Accessible surface: 452.567  Positive charged surface: 336.26  Negative charged surface: 116.306  Volume: 208
  Hydrophobic surface: 272.233  Hydrophilic surface: 180.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00483444
BACHEM-ZINC02526267