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CHEMDIV-ZINC05035990

 MMsINC code: MMs00981976
Type: Neutral
Formula: C14H17NO4S
SMILES:   S1CC(N(C(=O)CC)C1c1ccc(OC)cc1)C(O)=O
InChI:   InChI=1/C14H17NO4S/c1-3-12(16)15-11(14(17)18)8-20-13(15)9-4-6-10(19-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -2.70182  SlogP: 2.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170913  Sterimol/B1: 2.30566  Sterimol/B2: 2.56404  Sterimol/B3: 5.25335
  Sterimol/B4: 8.179  Sterimol/L: 13.4541 
 
 Surface and Volume Properties
  Accessible surface: 490.22  Positive charged surface: 331.001  Negative charged surface: 159.219  Volume: 265.5
  Hydrophobic surface: 335.397  Hydrophilic surface: 154.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00981977
CHEMDIV-ZINC05035990