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| SMILES: | O=C(NC(C(C)(C)C)C(=O)NC(C(=O)NCC[NH3+])C)C(CC(C)C)CC(=O)NO |
| InChI: | InChI=1/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/p+1/t12-,13+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=61.9968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.543 g/mol | logS: -2.62817 | SlogP: -1.0621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117164 | Sterimol/B1: 2.34192 | Sterimol/B2: 3.99446 | Sterimol/B3: 6.8752 | |||
| Sterimol/B4: 8.27004 | Sterimol/L: 20.2041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.981 | Positive charged surface: 531.991 | Negative charged surface: 200.99 | Volume: 421.75 | |||
| Hydrophobic surface: 372.912 | Hydrophilic surface: 360.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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