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| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-]) C |
| InChI: | InChI=1/C21H37N3O6/c1-12(2)16(19(27)28)24-18(26)15-9-7-14(8-10-15)11-22-17(25)13(3)23-20(29)30-21(4,5)6/h12-16H,7-11H2,1-6H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/p-1/t13-,14-,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.797 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: 0.0325275 | Sterimol/B1: 2.23912 | Sterimol/B2: 2.99847 | Sterimol/B3: 6.05315 | |||
| Sterimol/B4: 7.15811 | Sterimol/L: 22.8755 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.43 | Positive charged surface: 519.272 | Negative charged surface: 243.158 | Volume: 426.375 | |||
| Hydrophobic surface: 472.197 | Hydrophilic surface: 290.233 | |||||
| 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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