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| SMILES: | O1CC23C4C1(C(OC)=O)C([O-])C(O)C2C1(CC(=O)C(=O)C(=C1CC3OC(=O) C4OC(=O)\C=C(\C(OC(=O)C)(C)C)/C)C)C |
| InChI: | InChI=1/C30H35O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,17,20-24,35H,9-11H2,1-7H3/q-1/b12-8+/t17-,20-,21-,22-,23-,24+,28+,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=167.547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 603.597 g/mol | logS: -4.2952 | SlogP: 0.7144 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0895128 | Sterimol/B1: 2.36854 | Sterimol/B2: 3.04786 | Sterimol/B3: 5.6022 | |||
| Sterimol/B4: 10.0281 | Sterimol/L: 18.9005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.08 | Positive charged surface: 491.789 | Negative charged surface: 303.291 | Volume: 531.875 | |||
| Hydrophobic surface: 510.825 | Hydrophilic surface: 284.255 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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