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| SMILES: | O=C1N(C(C(C)C)C(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H21N3O5/c1-10(2)14(16(23)20-9-5-8-13(20)17(24)25)21-15(22)11-6-3-4-7-12(11)19-18(21)26/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3,(H,19,26)(H,24,25)/p-1/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.4751 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.374 g/mol | logS: -3.43791 | SlogP: 0.4398 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178117 | Sterimol/B1: 3.07598 | Sterimol/B2: 3.64897 | Sterimol/B3: 4.88641 | |||
| Sterimol/B4: 7.82265 | Sterimol/L: 14.5574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.867 | Positive charged surface: 327.705 | Negative charged surface: 236.162 | Volume: 327 | |||
| Hydrophobic surface: 375.985 | Hydrophilic surface: 187.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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