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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C (=O)N |
| InChI: | InChI=1/C30H35N3O5/c1-30(2,3)38-29(36)33-26(28(35)32-25(27(31)34)18-21-10-6-4-7-11-21)19-22-14-16-24(17-15-22)37-20-23-12-8-5-9-13-23/h4-17,25-26H,18-20H2,1-3H3,(H2,31,34)(H,32,35)(H,33,36)/t25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=140.249 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 517.626 g/mol | logS: -6.74971 | SlogP: 4.18054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10781 | Sterimol/B1: 3.71942 | Sterimol/B2: 3.97932 | Sterimol/B3: 7.08885 | |||
| Sterimol/B4: 10.3574 | Sterimol/L: 20.958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.81 | Positive charged surface: 520.583 | Negative charged surface: 338.226 | Volume: 511.25 | |||
| Hydrophobic surface: 652.092 | Hydrophilic surface: 206.718 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.