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| SMILES: | O1CC23C4C1(C(OC)=O)C([O-])C(O)C2C1(C(CC3OC(=O)C4OC(=O)C=C(C) C)C(C)=C(OC(=O)C)C(=O)C1)C |
| InChI: | InChI=1/C28H33O12/c1-11(2)7-17(31)40-20-22-27-10-37-28(22,25(35)36-6)23(33)18(32)21(27)26(5)9-15(30)19(38-13(4)29)12(3)14(26)8-16(27)39-24(20)34/h7,14,16,18,20-23,32H,8-10H2,1-6H3/q-1/t14-,16+,18+,20+,21+,22+,23-,26-,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=163.52 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.56 g/mol | logS: -4.3043 | SlogP: 0.9603 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100647 | Sterimol/B1: 2.62743 | Sterimol/B2: 4.48671 | Sterimol/B3: 6.13191 | |||
| Sterimol/B4: 8.17546 | Sterimol/L: 20.0225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.511 | Positive charged surface: 478.849 | Negative charged surface: 288.662 | Volume: 494.75 | |||
| Hydrophobic surface: 550.314 | Hydrophilic surface: 217.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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