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| SMILES: | O1C2CC(=O)C3(C(C(=O)C(=O)C45C3CCC(C4)C(=C)C5OC(=O)C)C2(C)C)C 1 |
| InChI: | InChI=1/C22H26O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15,17,19H,1,5-9H2,2-4H3/t12-,13-,15+,17+,19-,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=148.284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.444 g/mol | logS: -2.96359 | SlogP: 2.0428 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.236515 | Sterimol/B1: 2.29705 | Sterimol/B2: 3.5458 | Sterimol/B3: 5.92491 | |||
| Sterimol/B4: 8.46973 | Sterimol/L: 13.5531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.526 | Positive charged surface: 333.07 | Negative charged surface: 209.456 | Volume: 350.25 | |||
| Hydrophobic surface: 371.057 | Hydrophilic surface: 171.469 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.