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| SMILES: | Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C21H26FN3O4/c1-4-12(2)18(20(27)25-9-5-6-16(25)21(28)29)23-19(26)17-11-13-10-14(22)7-8-15(13)24(17)3/h7-8,10-12,16,18H,4-6,9H2,1-3H3,(H,23,26)(H,28,29)/p-1/t12-,16+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.0179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.446 g/mol | logS: -4.28404 | SlogP: 1.562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101766 | Sterimol/B1: 2.52014 | Sterimol/B2: 4.65025 | Sterimol/B3: 4.68129 | |||
| Sterimol/B4: 8.68478 | Sterimol/L: 17.4943 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.931 | Positive charged surface: 386.65 | Negative charged surface: 251.355 | Volume: 380.625 | |||
| Hydrophobic surface: 493.472 | Hydrophilic surface: 150.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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