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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(C4(C(CC(O)CC4)CC3)CO)C(O)CC12C |
| InChI: | InChI=1/C23H34O6/c1-21-10-18(26)20-17(3-2-14-9-15(25)4-6-22(14,20)12-24)23(21,28)7-5-16(21)13-8-19(27)29-11-13/h8,14-18,20,24-26,28H,2-7,9-12H2,1H3/t14-,15+,16-,17-,18-,20-,21-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=171.404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.519 g/mol | logS: -2.59023 | SlogP: 1.5475 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18107 | Sterimol/B1: 4.11312 | Sterimol/B2: 4.36006 | Sterimol/B3: 4.93788 | |||
| Sterimol/B4: 5.06652 | Sterimol/L: 16.1687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.848 | Positive charged surface: 417.407 | Negative charged surface: 157.441 | Volume: 380.5 | |||
| Hydrophobic surface: 336.793 | Hydrophilic surface: 238.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.