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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)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)=147.592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.504 g/mol | logS: -4.4516 | SlogP: -0.16013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0492759 | Sterimol/B1: 2.29923 | Sterimol/B2: 4.47467 | Sterimol/B3: 5.13884 | |||
| Sterimol/B4: 5.66467 | Sterimol/L: 18.6272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.143 | Positive charged surface: 439.868 | Negative charged surface: 228.276 | Volume: 407.375 | |||
| Hydrophobic surface: 427.825 | Hydrophilic surface: 240.318 | |||||
| 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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