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ASINEX-ZINC03866131

 MMsINC code: MMs00290841
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H17NO4S/c15-13(16)11-5-7-12(8-6-11)19(17,18)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=42.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.22376  SlogP: 1.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720023  Sterimol/B1: 2.43173  Sterimol/B2: 3.21173  Sterimol/B3: 3.95289
  Sterimol/B4: 5.45109  Sterimol/L: 14.879 
 
 Surface and Volume Properties
  Accessible surface: 469.246  Positive charged surface: 284.299  Negative charged surface: 184.947  Volume: 254.75
  Hydrophobic surface: 327.408  Hydrophilic surface: 141.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00290842
ASINEX-ZINC03866131