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| SMILES: | S(COC1C(OC(=O)C)C(NC(=O)C)C(OC1COC(c1ccccc1)(c1ccccc1)c1cccc c1)OC(=O)C)C |
| InChI: | InChI=1/C33H37NO8S/c1-22(35)34-29-31(40-23(2)36)30(38-21-43-4)28(42-32(29)41-24(3)37)20-39-33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,28-32H,20-21H2,1-4H3,(H,34,35)/t28-,29+,30+,31+,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=171.94 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 607.724 g/mol | logS: -7.0601 | SlogP: 4.7367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.370024 | Sterimol/B1: 3.64732 | Sterimol/B2: 4.83984 | Sterimol/B3: 8.71237 | |||
| Sterimol/B4: 9.49905 | Sterimol/L: 15.9425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.25 | Positive charged surface: 501.538 | Negative charged surface: 366.712 | Volume: 572.25 | |||
| Hydrophobic surface: 733.718 | Hydrophilic surface: 134.532 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.