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| SMILES: | OC(C(N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)N(C(C(C)C)C(=O )[O-])C)C)C |
| InChI: | InChI=1/C23H41N5O7/c1-12(2)18(25-20(31)17(24)14(5)29)22(33)28-10-8-9-15(28)21(32)26(6)11-16(30)27(7)19(13(3)4)23(34)35/h12-15,17-19,29H,8-11,24H2,1-7H3,(H,25,31)(H,34,35)/p-1/t14-,15+,17-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.601 g/mol | logS: -2.04905 | SlogP: -2.4824 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125681 | Sterimol/B1: 2.54332 | Sterimol/B2: 5.35452 | Sterimol/B3: 7.16873 | |||
| Sterimol/B4: 8.11026 | Sterimol/L: 18.7489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.956 | Positive charged surface: 567.405 | Negative charged surface: 243.551 | Volume: 487.125 | |||
| Hydrophobic surface: 489.949 | Hydrophilic surface: 321.007 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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