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PUBCHEM-ZINC04419532

 MMsINC code: MMs03120396
Type: Neutral
Formula: C9H10O4S
SMILES:   s1cccc1CC(CC(O)=O)C(O)=O
InChI:   InChI=1/C9H10O4S/c10-8(11)5-6(9(12)13)4-7-2-1-3-14-7/h1-3,6H,4-5H2,(H,10,11)(H,12,13)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -0.85666  SlogP: 1.46607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106185  Sterimol/B1: 2.41294  Sterimol/B2: 3.01923  Sterimol/B3: 4.17358
  Sterimol/B4: 4.71068  Sterimol/L: 12.6653 
 
 Surface and Volume Properties
  Accessible surface: 389.392  Positive charged surface: 226.294  Negative charged surface: 163.099  Volume: 183.25
  Hydrophobic surface: 239.508  Hydrophilic surface: 149.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03120397
PUBCHEM-ZINC04419532