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| SMILES: | FC(F)(F)C(O)(C(F)(F)F)c1ccc(cc1)CCC(OCCc1ccc(OCC(O)C[NH2+]C( C)C)cc1)=O |
| InChI: | InChI=1/C26H31F6NO5/c1-17(2)33-15-21(34)16-38-22-10-5-19(6-11-22)13-14-37-23(35)12-7-18-3-8-20(9-4-18)24(36,25(27,28)29)26(30,31)32/h3-6,8-11,17,21,33-34,36H,7,12-16H2,1-2H3/p+1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.13 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 552.532 g/mol | logS: -5.72118 | SlogP: 4.58004 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0163274 | Sterimol/B1: 3.62711 | Sterimol/B2: 4.27791 | Sterimol/B3: 4.46944 | |||
| Sterimol/B4: 4.47376 | Sterimol/L: 29.4787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 879.313 | Positive charged surface: 508.743 | Negative charged surface: 370.571 | Volume: 483 | |||
| Hydrophobic surface: 552.261 | Hydrophilic surface: 327.052 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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