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| SMILES: | O(C(C)(C)C)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C18H23N3O5/c1-18(2,3)26-17(25)20-10-15(22)21-14(16(23)24)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.1892 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.39 g/mol | logS: -3.36969 | SlogP: 0.46977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115568 | Sterimol/B1: 2.82976 | Sterimol/B2: 4.46791 | Sterimol/B3: 5.09503 | |||
| Sterimol/B4: 5.48075 | Sterimol/L: 15.6966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.795 | Positive charged surface: 347.281 | Negative charged surface: 215.737 | Volume: 341.125 | |||
| Hydrophobic surface: 323.49 | Hydrophilic surface: 242.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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