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| SMILES: | OC(C(N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C15H29N3O5/c1-7(2)6-10(15(22)23)17-14(21)12(8(3)4)18-13(20)11(16)9(5)19/h7-12,19H,6,16H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/p-1/t9-,10-,11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.3619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.405 g/mol | logS: -2.29817 | SlogP: -1.8839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113397 | Sterimol/B1: 2.42874 | Sterimol/B2: 4.26637 | Sterimol/B3: 5.21455 | |||
| Sterimol/B4: 6.23957 | Sterimol/L: 16.4884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.993 | Positive charged surface: 378.179 | Negative charged surface: 216.814 | Volume: 327.5 | |||
| Hydrophobic surface: 293.748 | Hydrophilic surface: 301.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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