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ASINEX-ZINC00049272

 MMsINC code: MMs00064647
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C13H17NO4S/c1-18-13(15)11-7-9-14(10-8-11)19(16,17)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=25.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.01547  SlogP: 1.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609903  Sterimol/B1: 2.58578  Sterimol/B2: 3.34541  Sterimol/B3: 4.3504
  Sterimol/B4: 4.50074  Sterimol/L: 15.8878 
 
 Surface and Volume Properties
  Accessible surface: 494.778  Positive charged surface: 326.42  Negative charged surface: 168.358  Volume: 256.875
  Hydrophobic surface: 406.266  Hydrophilic surface: 88.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.