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| SMILES: | s1c(ccc1C)C([NH+]1CCCC1C(O)=O)c1ccccc1OCC |
| InChI: | InChI=1/C19H23NO3S/c1-3-23-16-9-5-4-7-14(16)18(17-11-10-13(2)24-17)20-12-6-8-15(20)19(21)22/h4-5,7,9-11,15,18H,3,6,8,12H2,1-2H3,(H,21,22)/p+1/t15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.8841 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.471 g/mol | logS: -4.04571 | SlogP: 2.77202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.488034 | Sterimol/B1: 2.04064 | Sterimol/B2: 2.17922 | Sterimol/B3: 8.26556 | |||
| Sterimol/B4: 8.43804 | Sterimol/L: 12.8552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.145 | Positive charged surface: 386.505 | Negative charged surface: 213.64 | Volume: 342.25 | |||
| Hydrophobic surface: 497.62 | Hydrophilic surface: 102.525 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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