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KEYORGANICS-ZINC04013937

 MMsINC code: MMs02116113
Type: Neutral
Formula: C14H25NO6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C14H25NO6S/c1-6-19-11(16)9-22-8-10(12(17)20-7-2)15-13(18)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,15,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.421 g/mol  logS: -3.2842  SlogP: 1.7391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450646  Sterimol/B1: 3.28829  Sterimol/B2: 3.53457  Sterimol/B3: 4.7594
  Sterimol/B4: 9.40944  Sterimol/L: 17.5113 
 
 Surface and Volume Properties
  Accessible surface: 657.978  Positive charged surface: 466.28  Negative charged surface: 191.698  Volume: 320
  Hydrophobic surface: 426.681  Hydrophilic surface: 231.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.