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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C1(OC(=O)C(=C1)C(O)C)C=C2)C (=O)[O-] |
| InChI: | InChI=1/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/p-1/t7-,8+,11-,12+,13+,14+,15-,18+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.3773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.392 g/mol | logS: -1.36867 | SlogP: -3.802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128735 | Sterimol/B1: 2.32581 | Sterimol/B2: 3.65517 | Sterimol/B3: 4.50456 | |||
| Sterimol/B4: 11.3394 | Sterimol/L: 13.3711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.674 | Positive charged surface: 389.775 | Negative charged surface: 237.898 | Volume: 378.25 | |||
| Hydrophobic surface: 294.487 | Hydrophilic surface: 333.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
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