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BACHEM-ZINC02554994

 MMsINC code: MMs00483585
Type: Ionized
Formula: C10H18NO4S-
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(=O)[O-])CC
InChI:   InChI=1/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.323 g/mol  logS: -2.39694  SlogP: 0.3827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970644  Sterimol/B1: 2.14279  Sterimol/B2: 3.41584  Sterimol/B3: 3.78728
  Sterimol/B4: 8.44557  Sterimol/L: 12.9952 
 
 Surface and Volume Properties
  Accessible surface: 491.079  Positive charged surface: 319.218  Negative charged surface: 171.861  Volume: 237.875
  Hydrophobic surface: 281.367  Hydrophilic surface: 209.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00483584
BACHEM-ZINC02554994