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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(C4(CO)C(O)(CC(O)CC4O)CC3)C(O)CC12C |
| InChI: | InChI=1/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15-,16-,17+,19-,20+,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=210.403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.517 g/mol | logS: -1.5936 | SlogP: -0.3668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135219 | Sterimol/B1: 2.97892 | Sterimol/B2: 4.42189 | Sterimol/B3: 5.04375 | |||
| Sterimol/B4: 5.06971 | Sterimol/L: 16.9533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.948 | Positive charged surface: 441.397 | Negative charged surface: 151.552 | Volume: 395.375 | |||
| Hydrophobic surface: 303.18 | Hydrophilic surface: 289.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.