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NCID-ZINC01671215

 MMsINC code: MMs02307201
Type: Neutral
Formula: C11H14O4S
SMILES:   s1cccc1CC(C(OCCC)=O)C(O)=O
InChI:   InChI=1/C11H14O4S/c1-2-5-15-11(14)9(10(12)13)7-8-4-3-6-16-8/h3-4,6,9H,2,5,7H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -1.91605  SlogP: 1.94457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049044  Sterimol/B1: 3.00003  Sterimol/B2: 3.41088  Sterimol/B3: 3.61308
  Sterimol/B4: 4.44816  Sterimol/L: 15.6201 
 
 Surface and Volume Properties
  Accessible surface: 455.728  Positive charged surface: 282.078  Negative charged surface: 173.65  Volume: 220.875
  Hydrophobic surface: 332.884  Hydrophilic surface: 122.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02307202
NCID-ZINC01671215