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| SMILES: | O(C(C)(C)C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(OC) =O |
| InChI: | InChI=1/C26H34N2O7/c1-17(29)22(24(31)33-5)28-23(30)21(27-25(32)34-16-19-9-7-6-8-10-19)15-18-11-13-20(14-12-18)35-26(2,3)4/h6-14,17,21-22,29H,15-16H2,1-5H3,(H,27,32)(H,28,30)/t17-,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=168.678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.565 g/mol | logS: -5.17462 | SlogP: 3.00637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0745646 | Sterimol/B1: 2.52044 | Sterimol/B2: 6.01484 | Sterimol/B3: 6.72154 | |||
| Sterimol/B4: 8.85746 | Sterimol/L: 19.4727 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.636 | Positive charged surface: 538.775 | Negative charged surface: 302.861 | Volume: 473.25 | |||
| Hydrophobic surface: 629.366 | Hydrophilic surface: 212.27 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.