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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)=115.366 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: 0.21274 | Sterimol/B1: 3.02888 | Sterimol/B2: 4.98885 | Sterimol/B3: 6.39299 | |||
| Sterimol/B4: 7.70127 | Sterimol/L: 17.3534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.223 | Positive charged surface: 538.106 | Negative charged surface: 238.117 | Volume: 484.375 | |||
| Hydrophobic surface: 488.204 | Hydrophilic surface: 288.019 | |||||
| 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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