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| SMILES: | O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NCC1CCC(CC1)C(=O)NC(C(=O)[O-]) C |
| InChI: | InChI=1/C21H37N3O6/c1-12(2)16(24-20(29)30-21(4,5)6)18(26)22-11-14-7-9-15(10-8-14)17(25)23-13(3)19(27)28/h12-16H,7-11H2,1-6H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/p-1/t13-,14-,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=32.8189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.534 g/mol | logS: -3.26968 | SlogP: 0.7129 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0613339 | Sterimol/B1: 2.12871 | Sterimol/B2: 3.8011 | Sterimol/B3: 6.42309 | |||
| Sterimol/B4: 7.52705 | Sterimol/L: 20.9299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.53 | Positive charged surface: 531.086 | Negative charged surface: 243.444 | Volume: 424.375 | |||
| Hydrophobic surface: 491.406 | Hydrophilic surface: 283.124 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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