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CHEMDIV-ZINC01902845

 MMsINC code: MMs00869286
Type: Neutral
Formula: C13H19NO5S
SMILES:   S(=O)(=O)(NC(CCCC)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H19NO5S/c1-3-4-5-12(13(15)16)14-20(17,18)11-8-6-10(19-2)7-9-11/h6-9,12,14H,3-5H2,1-2H3,(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.363 g/mol  logS: -2.8285  SlogP: 1.6169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774027  Sterimol/B1: 2.72804  Sterimol/B2: 4.4741  Sterimol/B3: 4.48986
  Sterimol/B4: 4.88757  Sterimol/L: 16.9031 
 
 Surface and Volume Properties
  Accessible surface: 521.918  Positive charged surface: 343.943  Negative charged surface: 177.975  Volume: 273.625
  Hydrophobic surface: 348.278  Hydrophilic surface: 173.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00869287
CHEMDIV-ZINC01902845