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PUBCHEM-ZINC03645631

 MMsINC code: MMs03032698
Type: Ionized
Formula: C9H17NO3S
SMILES:   S(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)C
InChI:   InChI=1/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -0.88281  SlogP: -0.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15741  Sterimol/B1: 2.68849  Sterimol/B2: 3.23414  Sterimol/B3: 3.55161
  Sterimol/B4: 6.9904  Sterimol/L: 11.3809 
 
 Surface and Volume Properties
  Accessible surface: 416.948  Positive charged surface: 287.454  Negative charged surface: 129.494  Volume: 214.25
  Hydrophobic surface: 232.202  Hydrophilic surface: 184.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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:


MMs03032697
PUBCHEM-ZINC03645631