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| SMILES: | S(CC1C2CCC3C(C4(OCC35C(C4O)C(CCC5O)(C)C)O)(C1=O)C2O)CC |
| InChI: | InChI=1/C22H34O6S/c1-4-29-9-12-11-5-6-13-20-10-28-22(27,21(13,16(11)24)17(12)25)18(26)15(20)19(2,3)8-7-14(20)23/h11-16,18,23-24,26-27H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16-,18-,20-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=171.014 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.574 g/mol | logS: -3.29376 | SlogP: 1.1887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176446 | Sterimol/B1: 2.9529 | Sterimol/B2: 3.99583 | Sterimol/B3: 5.8307 | |||
| Sterimol/B4: 6.13132 | Sterimol/L: 16.6702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.874 | Positive charged surface: 460.271 | Negative charged surface: 142.603 | Volume: 388.625 | |||
| Hydrophobic surface: 383.58 | Hydrophilic surface: 219.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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.