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| SMILES: | FC(F)(F)c1cc2nc(-c3ccccc3)c(nc2cc1)Nc1ccc(cc1)C(=O)NC(CCC(=O )[O-])C(=O)[O-] |
| InChI: | InChI=1/C27H21F3N4O5/c28-27(29,30)17-8-11-19-21(14-17)32-23(15-4-2-1-3-5-15)24(33-19)31-18-9-6-16(7-10-18)25(37)34-20(26(38)39)12-13-22(35)36/h1-11,14,20H,12-13H2,(H,31,33)(H,34,37)(H,35,36)(H,38,39)/p-2/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=150.876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.466 g/mol | logS: -6.80979 | SlogP: 2.7491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0676961 | Sterimol/B1: 2.48585 | Sterimol/B2: 4.65705 | Sterimol/B3: 4.86361 | |||
| Sterimol/B4: 12.4016 | Sterimol/L: 17.4738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.936 | Positive charged surface: 353.614 | Negative charged surface: 452.389 | Volume: 457 | |||
| Hydrophobic surface: 451.652 | Hydrophilic surface: 356.284 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| 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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