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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC1CCC(CC1)C(=O)[O-] |
| InChI: | InChI=1/C22H32N2O5/c1-22(2,3)29-21(28)24-18(13-15-7-5-4-6-8-15)19(25)23-14-16-9-11-17(12-10-16)20(26)27/h4-8,16-18H,9-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/p-1/t16-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.26 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.499 g/mol | logS: -3.86852 | SlogP: 1.79487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0868364 | Sterimol/B1: 2.4345 | Sterimol/B2: 2.90086 | Sterimol/B3: 5.69368 | |||
| Sterimol/B4: 8.86462 | Sterimol/L: 19.02 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.538 | Positive charged surface: 477.133 | Negative charged surface: 232.405 | Volume: 403 | |||
| Hydrophobic surface: 515.184 | Hydrophilic surface: 194.354 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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