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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)C C3 |
| InChI: | InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=121.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.504 g/mol | logS: -4.38445 | SlogP: 0.19097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.040722 | Sterimol/B1: 2.1018 | Sterimol/B2: 4.17139 | Sterimol/B3: 5.02489 | |||
| Sterimol/B4: 5.69525 | Sterimol/L: 19.9304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.24 | Positive charged surface: 446.404 | Negative charged surface: 219.836 | Volume: 408.375 | |||
| Hydrophobic surface: 421.065 | Hydrophilic surface: 245.175 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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