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KEYORGANICS-ZINC04050149

 MMsINC code: MMs02118574
Type: Neutral
Formula: C14H25NO6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(O)=O)CC(OC(C)(C)C)=O
InChI:   InChI=1/C14H25NO6S/c1-13(2,3)20-10(16)8-22-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=67.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.421 g/mol  logS: -3.19908  SlogP: 2.0392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485498  Sterimol/B1: 1.98209  Sterimol/B2: 3.91871  Sterimol/B3: 4.96766
  Sterimol/B4: 7.46293  Sterimol/L: 17.493 
 
 Surface and Volume Properties
  Accessible surface: 625.543  Positive charged surface: 415.185  Negative charged surface: 210.358  Volume: 315
  Hydrophobic surface: 347.749  Hydrophilic surface: 277.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02118575
KEYORGANICS-ZINC04050149