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PUBCHEM-ZINC04749234

MMsINC code: MMs03165795

Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(NC1(CCCCC1)C(O)=O)c1ccccc1
InChI:   InChI=1/C13H17NO4S/c15-12(16)13(9-5-2-6-10-13)14-19(17,18)11-7-3-1-4-8-11/h1,3-4,7-8,14H,2,5-6,9-10H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=44.4026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.68984  SlogP: 1.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269164  Sterimol/B1: 3.05223  Sterimol/B2: 4.22362  Sterimol/B3: 5.24639
  Sterimol/B4: 5.74865  Sterimol/L: 11.3048 
 
 Surface and Volume Properties
  Accessible surface: 441.467  Positive charged surface: 264.273  Negative charged surface: 177.194  Volume: 248.875
  Hydrophobic surface: 308.583  Hydrophilic surface: 132.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03165796
PUBCHEM-ZINC04749234