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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)cc1 |
| InChI: | InChI=1/C27H30O12/c1-33-15-4-3-11(6-16(15)34-2)19-13-7-17-25(37-10-36-17)24(14(13)5-12-9-35-26(32)20(12)19)39-27-23(31)22(30)21(29)18(8-28)38-27/h3-4,6-7,12,18-23,27-31H,5,8-10H2,1-2H3/t12-,18+,19-,20+,21-,22-,23-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=221.708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.525 g/mol | logS: -3.10435 | SlogP: 0.08837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10988 | Sterimol/B1: 2.9548 | Sterimol/B2: 5.07438 | Sterimol/B3: 5.74546 | |||
| Sterimol/B4: 7.52463 | Sterimol/L: 18.6757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.13 | Positive charged surface: 611.391 | Negative charged surface: 142.739 | Volume: 467 | |||
| Hydrophobic surface: 492.271 | Hydrophilic surface: 261.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | 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.