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ASINEX-ZINC00040418

 MMsINC code: MMs00062552
Type: Neutral
Formula: C11H13NO3S
SMILES:   S1CC(NC1c1cc(OC)ccc1)C(O)=O
InChI:   InChI=1/C11H13NO3S/c1-15-8-4-2-3-7(5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.19305  SlogP: 1.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716435  Sterimol/B1: 2.53937  Sterimol/B2: 3.35066  Sterimol/B3: 3.92141
  Sterimol/B4: 6.56274  Sterimol/L: 13.029 
 
 Surface and Volume Properties
  Accessible surface: 442.301  Positive charged surface: 277.588  Negative charged surface: 164.713  Volume: 216.375
  Hydrophobic surface: 283.427  Hydrophilic surface: 158.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00062553
ASINEX-ZINC00040418