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| SMILES: | O(C(C)(C)C)C(=O)NC(CCC(=O)NC(CCCC[NH3+])C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C16H29N3O7/c1-16(2,3)26-15(25)19-11(14(23)24)7-8-12(20)18-10(13(21)22)6-4-5-9-17/h10-11H,4-9,17H2,1-3H3,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/p-1/t10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.2364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.414 g/mol | logS: -1.86268 | SlogP: -2.9433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124403 | Sterimol/B1: 2.87453 | Sterimol/B2: 3.59679 | Sterimol/B3: 6.26947 | |||
| Sterimol/B4: 8.30155 | Sterimol/L: 16.8003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.507 | Positive charged surface: 457.763 | Negative charged surface: 229.744 | Volume: 355.625 | |||
| Hydrophobic surface: 325.659 | Hydrophilic surface: 361.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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