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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1cc(O C)c(OC)c(OC)c1 |
| InChI: | InChI=1/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19-,20-,21-,22-,23-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=214.647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.551 g/mol | logS: -3.15473 | SlogP: 0.09697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17597 | Sterimol/B1: 4.87378 | Sterimol/B2: 6.42598 | Sterimol/B3: 6.44662 | |||
| Sterimol/B4: 6.68154 | Sterimol/L: 18.1273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.608 | Positive charged surface: 671.986 | Negative charged surface: 140.622 | Volume: 496.125 | |||
| Hydrophobic surface: 538.1 | Hydrophilic surface: 274.508 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.