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| SMILES: | O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(CC(=O)N)C(O)=O)c1ccccc1 |
| InChI: | InChI=1/C21H29N3O6/c1-20(2,3)30-19(29)24-11-9-21(10-12-24,14-7-5-4-6-8-14)18(28)23-15(17(26)27)13-16(22)25/h4-8,15H,9-13H2,1-3H3,(H2,22,25)(H,23,28)(H,26,27)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.478 g/mol | logS: -3.17533 | SlogP: 1.4001 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15633 | Sterimol/B1: 4.16727 | Sterimol/B2: 4.60286 | Sterimol/B3: 4.70842 | |||
| Sterimol/B4: 7.81255 | Sterimol/L: 15.5254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.511 | Positive charged surface: 463.346 | Negative charged surface: 208.165 | Volume: 392.5 | |||
| Hydrophobic surface: 425.1 | Hydrophilic surface: 246.411 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
