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OTAVA-ZINC05234952

 MMsINC code: MMs02589789
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(ccc1CC)CC
InChI:   InChI=1/C17H19NO4S/c1-3-12-8-9-13(4-2)16(10-12)23(21,22)18-15-7-5-6-14(11-15)17(19)20/h5-11,18H,3-4H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=52.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.68095  SlogP: 3.31034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256792  Sterimol/B1: 2.49854  Sterimol/B2: 4.08429  Sterimol/B3: 4.76495
  Sterimol/B4: 8.81202  Sterimol/L: 13.5255 
 
 Surface and Volume Properties
  Accessible surface: 558.389  Positive charged surface: 326.905  Negative charged surface: 231.483  Volume: 306
  Hydrophobic surface: 353.878  Hydrophilic surface: 204.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02589790
OTAVA-ZINC05234952