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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C(NC=O)CCCC)CC(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C22H33N3O5/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.94 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.522 g/mol | logS: -4.94858 | SlogP: 1.63417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178284 | Sterimol/B1: 4.13718 | Sterimol/B2: 5.20851 | Sterimol/B3: 6.23696 | |||
| Sterimol/B4: 8.35772 | Sterimol/L: 15.7448 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740 | Positive charged surface: 497.701 | Negative charged surface: 242.299 | Volume: 418.625 | |||
| Hydrophobic surface: 489.251 | Hydrophilic surface: 250.749 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
