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| SMILES: | Fc1cc(ccc1OC)C(O)(C(CN1CCCCC1)c1ccccc1)CCC |
| InChI: | InChI=1/C24H32FNO2/c1-3-14-24(27,20-12-13-23(28-2)22(25)17-20)21(19-10-6-4-7-11-19)18-26-15-8-5-9-16-26/h4,6-7,10-13,17,21,27H,3,5,8-9,14-16,18H2,1-2H3/t21-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.523 g/mol | logS: -4.90143 | SlogP: 5.4032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159398 | Sterimol/B1: 2.02318 | Sterimol/B2: 4.16322 | Sterimol/B3: 4.92574 | |||
| Sterimol/B4: 11.1773 | Sterimol/L: 16.7037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.097 | Positive charged surface: 476.92 | Negative charged surface: 172.177 | Volume: 395.875 | |||
| Hydrophobic surface: 600.685 | Hydrophilic surface: 48.412 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
