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| SMILES: | O(C(C)(C)C)C(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)N |
| InChI: | InChI=1/C18H27N3O4/c1-18(2,3)25-17(24)20-12-8-7-11-14(15(19)22)21-16(23)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.7171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.431 g/mol | logS: -3.6459 | SlogP: 1.9653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439361 | Sterimol/B1: 2.01966 | Sterimol/B2: 5.02625 | Sterimol/B3: 5.96789 | |||
| Sterimol/B4: 6.67462 | Sterimol/L: 18.4565 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.377 | Positive charged surface: 436.858 | Negative charged surface: 228.519 | Volume: 347 | |||
| Hydrophobic surface: 434.934 | Hydrophilic surface: 230.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: no related molecules available.