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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[ O-] |
| InChI: | InChI=1/C24H27N3O5/c1-15(2)21(27-24(31)32-14-16-8-4-3-5-9-16)22(28)26-20(23(29)30)12-17-13-25-19-11-7-6-10-18(17)19/h3-11,13,15,20-21,25H,12,14H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/p-1/t20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.9071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.488 g/mol | logS: -4.88671 | SlogP: 2.16247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183412 | Sterimol/B1: 4.01196 | Sterimol/B2: 5.02855 | Sterimol/B3: 6.57343 | |||
| Sterimol/B4: 7.00286 | Sterimol/L: 16.3807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.393 | Positive charged surface: 418.944 | Negative charged surface: 288.831 | Volume: 423.25 | |||
| Hydrophobic surface: 486.987 | Hydrophilic surface: 223.406 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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