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KEYORGANICS-ZINC04013962

 MMsINC code: MMs02116120
Type: Neutral
Formula: C13H23NO6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(OCC)=O)CCC(O)=O
InChI:   InChI=1/C13H23NO6S/c1-5-19-11(17)9(8-21-7-6-10(15)16)14-12(18)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,18)(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=28.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.394 g/mol  logS: -2.42658  SlogP: 1.6507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594382  Sterimol/B1: 2.45928  Sterimol/B2: 3.01591  Sterimol/B3: 3.84423
  Sterimol/B4: 11.1846  Sterimol/L: 16.0517 
 
 Surface and Volume Properties
  Accessible surface: 610.949  Positive charged surface: 417.568  Negative charged surface: 193.38  Volume: 299.875
  Hydrophobic surface: 351.103  Hydrophilic surface: 259.846
 
 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


MMs02116121
KEYORGANICS-ZINC04013962