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| SMILES: | Fc1cc(NC(=O)C2CCC(=O)N(C2c2ccc(OC)cc2)c2cc3OCOc3cc2)ccc1C |
| InChI: | InChI=1/C27H25FN2O5/c1-16-3-6-18(13-22(16)28)29-27(32)21-10-12-25(31)30(19-7-11-23-24(14-19)35-15-34-23)26(21)17-4-8-20(33-2)9-5-17/h3-9,11,13-14,21,26H,10,12,15H2,1-2H3,(H,29,32)/t21-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=142.352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.504 g/mol | logS: -5.69525 | SlogP: 5.08992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150315 | Sterimol/B1: 3.42012 | Sterimol/B2: 5.90344 | Sterimol/B3: 6.76733 | |||
| Sterimol/B4: 6.79854 | Sterimol/L: 18.539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.831 | Positive charged surface: 490.375 | Negative charged surface: 244.456 | Volume: 433.25 | |||
| Hydrophobic surface: 619.281 | Hydrophilic surface: 115.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.