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| SMILES: | s1cccc1C(=O)N1CCC2(O)C(CCCC2)C1c1ccccc1OCC |
| InChI: | InChI=1/C22H27NO3S/c1-2-26-18-10-4-3-8-16(18)20-17-9-5-6-12-22(17,25)13-14-23(20)21(24)19-11-7-15-27-19/h3-4,7-8,10-11,15,17,20,25H,2,5-6,9,12-14H2,1H3/t17-,20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=135.405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.528 g/mol | logS: -4.87095 | SlogP: 4.7508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.322536 | Sterimol/B1: 2.13703 | Sterimol/B2: 3.05889 | Sterimol/B3: 8.18656 | |||
| Sterimol/B4: 9.23075 | Sterimol/L: 12.936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.672 | Positive charged surface: 408.054 | Negative charged surface: 209.618 | Volume: 370.375 | |||
| Hydrophobic surface: 560.617 | Hydrophilic surface: 57.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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: no related molecules available.