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| SMILES: | O1C(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(= O)C(C)(C)C)C1OC(CC(=O)[O-])C |
| InChI: | InChI=1/C30H50O12/c1-16(14-18(31)32)38-22-21(42-26(36)30(11,12)13)20(41-25(35)29(8,9)10)19(40-24(34)28(5,6)7)17(39-22)15-37-23(33)27(2,3)4/h16-17,19-22H,14-15H2,1-13H3,(H,31,32)/p-1/t16-,17-,19+,20+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.7013 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 601.71 g/mol | logS: -4.45417 | SlogP: 2.7194 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174351 | Sterimol/B1: 2.29043 | Sterimol/B2: 4.65043 | Sterimol/B3: 5.769 | |||
| Sterimol/B4: 11.9387 | Sterimol/L: 17.8877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 852.917 | Positive charged surface: 558.282 | Negative charged surface: 294.635 | Volume: 590.375 | |||
| Hydrophobic surface: 536.193 | Hydrophilic surface: 316.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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