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| SMILES: | O1C(C(OC(=O)C)C2(C3C4(C(C=CC3OC(=O)C)C(OC4)=O)CCC2C1=O)C)c1c coc1 |
| InChI: | InChI=1/C24H26O9/c1-12(25)31-17-5-4-16-21(27)30-11-24(16)8-6-15-22(28)33-18(14-7-9-29-10-14)20(32-13(2)26)23(15,3)19(17)24/h4-5,7,9-10,15-20H,6,8,11H2,1-3H3/t15-,16+,17-,18+,19-,20-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=337.287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.463 g/mol | logS: -3.92749 | SlogP: 2.5981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.194049 | Sterimol/B1: 2.42864 | Sterimol/B2: 2.89946 | Sterimol/B3: 4.9169 | |||
| Sterimol/B4: 8.52837 | Sterimol/L: 15.1264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.493 | Positive charged surface: 320.095 | Negative charged surface: 257.398 | Volume: 388.25 | |||
| Hydrophobic surface: 403.738 | Hydrophilic surface: 173.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.