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CHEMBLOCK-ZINC04619387

 MMsINC code: MMs00562730
Type: Neutral
Formula: C13H18O5S
SMILES:   S(Cc1c(C(O)=O)c(oc1CC(C)C)C)CC(O)=O
InChI:   InChI=1/C13H18O5S/c1-7(2)4-10-9(5-19-6-11(14)15)12(13(16)17)8(3)18-10/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=36.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.348 g/mol  logS: -3.7732  SlogP: 3.06889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140535  Sterimol/B1: 3.06353  Sterimol/B2: 3.98249  Sterimol/B3: 5.02621
  Sterimol/B4: 6.83463  Sterimol/L: 13.9324 
 
 Surface and Volume Properties
  Accessible surface: 520.105  Positive charged surface: 322.583  Negative charged surface: 197.523  Volume: 266.75
  Hydrophobic surface: 272.643  Hydrophilic surface: 247.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00562731
CHEMBLOCK-ZINC04619387