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PUBCHEM-ZINC02763246

 MMsINC code: MMs02919193
Type: Neutral
Formula: C16H21NO6S
SMILES:   s1c(C(OC)=O)c(C)c(C(OC(C)C)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C16H21NO6S/c1-8(2)23-15(19)11-9(3)12(16(20)21-4)24-14(11)17-13(18)10-6-5-7-22-10/h8,10H,5-7H2,1-4H3,(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=89.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.411 g/mol  logS: -3.97827  SlogP: 2.52582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607704  Sterimol/B1: 2.78615  Sterimol/B2: 4.10162  Sterimol/B3: 6.76433
  Sterimol/B4: 7.39218  Sterimol/L: 14.8216 
 
 Surface and Volume Properties
  Accessible surface: 614.22  Positive charged surface: 415.234  Negative charged surface: 198.987  Volume: 322.375
  Hydrophobic surface: 469.729  Hydrophilic surface: 144.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.