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KEYORGANICS-ZINC04109909

 MMsINC code: MMs02124380
Type: Neutral
Formula: C11H14O5S
SMILES:   s1ccc(OC(C(OCC)=O)C)c1C(OC)=O
InChI:   InChI=1/C11H14O5S/c1-4-15-10(12)7(2)16-8-5-6-17-9(8)11(13)14-3/h5-7H,4H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=48.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.294 g/mol  logS: -2.68625  SlogP: 1.8651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652174  Sterimol/B1: 2.56368  Sterimol/B2: 3.6753  Sterimol/B3: 4.34169
  Sterimol/B4: 6.27425  Sterimol/L: 15.2842 
 
 Surface and Volume Properties
  Accessible surface: 494.565  Positive charged surface: 315.686  Negative charged surface: 178.879  Volume: 231.125
  Hydrophobic surface: 379.661  Hydrophilic surface: 114.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.