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CHEMBLOCK-ZINC04743689

 MMsINC code: MMs00575710
Type: Neutral
Formula: C8H8O4S
SMILES:   s1cc(OC(=O)C)c(C)c1C(O)=O
InChI:   InChI=1/C8H8O4S/c1-4-6(12-5(2)9)3-13-7(4)8(10)11/h3H,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=52.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.67494  SlogP: 1.68002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018789  Sterimol/B1: 1.969  Sterimol/B2: 2.34578  Sterimol/B3: 2.5166
  Sterimol/B4: 6.20055  Sterimol/L: 12.5536 
 
 Surface and Volume Properties
  Accessible surface: 373.423  Positive charged surface: 190.46  Negative charged surface: 182.963  Volume: 165.875
  Hydrophobic surface: 249.492  Hydrophilic surface: 123.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00575711
CHEMBLOCK-ZINC04743689