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PUBCHEM-ZINC04901003

 MMsINC code: MMs03182449
Type: Neutral
Formula: C13H19NO4S
SMILES:   s1cccc1C(OC(C(C)C)C(=O)NCCOC)=O
InChI:   InChI=1/C13H19NO4S/c1-9(2)11(12(15)14-6-7-17-3)18-13(16)10-5-4-8-19-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.61924  SlogP: 1.6921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711499  Sterimol/B1: 2.47992  Sterimol/B2: 3.1769  Sterimol/B3: 3.99472
  Sterimol/B4: 6.588  Sterimol/L: 17.0783 
 
 Surface and Volume Properties
  Accessible surface: 544.129  Positive charged surface: 351.124  Negative charged surface: 193.005  Volume: 271.75
  Hydrophobic surface: 438.194  Hydrophilic surface: 105.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.