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ASINEX-ZINC02779403

 MMsINC code: MMs00277956
Type: Neutral
Formula: C13H17NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)CC
InChI:   InChI=1/C13H17NO4S/c1-4-9(15)14-11-10(12(16)17)7-5-13(2,3)18-6-8(7)19-11/h4-6H2,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=66.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.83792  SlogP: 2.91247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520842  Sterimol/B1: 3.0483  Sterimol/B2: 3.22708  Sterimol/B3: 3.48902
  Sterimol/B4: 6.48079  Sterimol/L: 15.59 
 
 Surface and Volume Properties
  Accessible surface: 498.55  Positive charged surface: 320.842  Negative charged surface: 177.708  Volume: 254.625
  Hydrophobic surface: 295.687  Hydrophilic surface: 202.863
 
 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


MMs00277957
ASINEX-ZINC02779403