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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1) C |
| InChI: | InChI=1/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15+,16+,18-,19+,20-,21-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=134.346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.488 g/mol | logS: -4.34579 | SlogP: 0.04807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447422 | Sterimol/B1: 3.19162 | Sterimol/B2: 3.92157 | Sterimol/B3: 4.22548 | |||
| Sterimol/B4: 6.38377 | Sterimol/L: 18.1311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.337 | Positive charged surface: 420.781 | Negative charged surface: 245.556 | Volume: 403.375 | |||
| Hydrophobic surface: 427.81 | Hydrophilic surface: 238.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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