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BACHEM-ZINC02560348

 MMsINC code: MMs00483803
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C9H17NO4/c1-6(11)10-7(8(12)13)5-14-9(2,3)4/h7H,5H2,1-4H3,(H,10,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=38.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.89058  SlogP: 0.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153582  Sterimol/B1: 2.49298  Sterimol/B2: 3.37463  Sterimol/B3: 3.52776
  Sterimol/B4: 6.50646  Sterimol/L: 12.2345 
 
 Surface and Volume Properties
  Accessible surface: 425.48  Positive charged surface: 280.363  Negative charged surface: 145.117  Volume: 198.875
  Hydrophobic surface: 248.284  Hydrophilic surface: 177.196
 
 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


MMs00483804
BACHEM-ZINC02560348