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| SMILES: | FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(=O)[O-])C(=O)[O-])c(n c2cc1)-c1ccccc1 |
| InChI: | InChI=1/C27H21F3N4O5/c28-27(29,30)17-8-11-19-21(14-17)33-24(23(32-19)15-4-2-1-3-5-15)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-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.237 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: 0.0772571 | Sterimol/B1: 2.35211 | Sterimol/B2: 4.52401 | Sterimol/B3: 5.07311 | |||
| Sterimol/B4: 11.6564 | Sterimol/L: 18.1111 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.221 | Positive charged surface: 354.447 | Negative charged surface: 463.652 | Volume: 455.75 | |||
| Hydrophobic surface: 459.347 | Hydrophilic surface: 359.874 | |||||
| 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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