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| SMILES: | O=C1N(CCCC)C(=O)C2C1C(NC2(C(CC)C)C(=O)[O-])c1cc(ccc1C)C |
| InChI: | InChI=1/C23H32N2O4/c1-6-8-11-25-20(26)17-18(21(25)27)23(22(28)29,15(5)7-2)24-19(17)16-12-13(3)9-10-14(16)4/h9-10,12,15,17-19,24H,6-8,11H2,1-5H3,(H,28,29)/p-1/t15-,17-,18-,19-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.9904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.511 g/mol | logS: -4.88421 | SlogP: 1.97934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.240624 | Sterimol/B1: 2.33395 | Sterimol/B2: 4.51131 | Sterimol/B3: 4.72277 | |||
| Sterimol/B4: 9.6646 | Sterimol/L: 13.4274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.147 | Positive charged surface: 396.485 | Negative charged surface: 222.662 | Volume: 404 | |||
| Hydrophobic surface: 459.054 | Hydrophilic surface: 160.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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