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| SMILES: | O(C(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)[O-] )C)C)C |
| InChI: | InChI=1/C21H34N4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)(H,31,32)/p-1/t12-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.9072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.515 g/mol | logS: -2.54068 | SlogP: -2.1693 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0372595 | Sterimol/B1: 3.52266 | Sterimol/B2: 3.72186 | Sterimol/B3: 4.45793 | |||
| Sterimol/B4: 9.1848 | Sterimol/L: 24.1144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.88 | Positive charged surface: 547.178 | Negative charged surface: 255.702 | Volume: 440.625 | |||
| Hydrophobic surface: 500.594 | Hydrophilic surface: 302.286 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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