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| SMILES: | O1C2C34C5C6(C(CC3OC1(C)C)C(CCC6=O)(C)C)COC5CC2C(C)C4=O |
| InChI: | InChI=1/C23H32O5/c1-11-12-8-13-17-22(10-26-13)14(20(2,3)7-6-15(22)24)9-16-23(17,18(11)25)19(12)28-21(4,5)27-16/h11-14,16-17,19H,6-10H2,1-5H3/t11-,12+,13+,14-,16-,17+,19-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=168.323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.504 g/mol | logS: -3.89223 | SlogP: 3.142 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.217379 | Sterimol/B1: 1.969 | Sterimol/B2: 3.37278 | Sterimol/B3: 5.05394 | |||
| Sterimol/B4: 8.75087 | Sterimol/L: 12.4409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.138 | Positive charged surface: 373.245 | Negative charged surface: 186.894 | Volume: 368.875 | |||
| Hydrophobic surface: 382.88 | Hydrophilic surface: 177.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.