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| SMILES: | Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(=O)[O-] |
| InChI: | InChI=1/C22H22FN3O4/c23-17-6-2-1-4-14(17)11-21(27)24-12-20-25-18-10-15(22(28)29)7-8-19(18)26(20)13-16-5-3-9-30-16/h1-2,4,6-8,10,16H,3,5,9,11-13H2,(H,24,27)(H,28,29)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.425 g/mol | logS: -4.72576 | SlogP: 2.10957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643282 | Sterimol/B1: 3.72853 | Sterimol/B2: 3.734 | Sterimol/B3: 5.85984 | |||
| Sterimol/B4: 6.83121 | Sterimol/L: 18.664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.853 | Positive charged surface: 387.392 | Negative charged surface: 261.461 | Volume: 377.75 | |||
| Hydrophobic surface: 500.639 | Hydrophilic surface: 148.214 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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