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| SMILES: | S(=O)(=O)(N1CC(O)CC1C(O)=O)c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C13H17NO7S/c1-20-11-4-3-9(6-12(11)21-2)22(18,19)14-7-8(15)5-10(14)13(16)17/h3-4,6,8,10,15H,5,7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.9726 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.345 g/mol | logS: -1.54311 | SlogP: -0.0877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120426 | Sterimol/B1: 2.72316 | Sterimol/B2: 3.61039 | Sterimol/B3: 5.37436 | |||
| Sterimol/B4: 7.32243 | Sterimol/L: 13.5905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.115 | Positive charged surface: 378.805 | Negative charged surface: 144.31 | Volume: 274 | |||
| Hydrophobic surface: 333.348 | Hydrophilic surface: 189.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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
