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CHEMDIV-ZINC03021232

 MMsINC code: MMs00902881
Type: Neutral
Formula: C13H19NO5S
SMILES:   S(=O)(=O)(NCCCCCC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H19NO5S/c1-19-11-6-8-12(9-7-11)20(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=11.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.363 g/mol  logS: -1.75631  SlogP: 1.6185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512103  Sterimol/B1: 2.18408  Sterimol/B2: 3.58085  Sterimol/B3: 4.0292
  Sterimol/B4: 8.41381  Sterimol/L: 17.1491 
 
 Surface and Volume Properties
  Accessible surface: 560.552  Positive charged surface: 368.156  Negative charged surface: 192.397  Volume: 274.5
  Hydrophobic surface: 365.449  Hydrophilic surface: 195.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00902882
CHEMDIV-ZINC03021232