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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c(cc1)-c1[nH]ncc1-c1cc2OCCOc2cc 1 |
| InChI: | InChI=1/C23H24N2O9/c26-10-18-20(28)21(29)22(30)23(34-18)33-12-2-3-13(15(27)8-12)19-14(9-24-25-19)11-1-4-16-17(7-11)32-6-5-31-16/h1-4,7-9,18,20-23,26-30H,5-6,10H2,(H,24,25)/t18-,20+,21+,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=169.82 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.45 g/mol | logS: -3.94256 | SlogP: 0.3992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122867 | Sterimol/B1: 4.07921 | Sterimol/B2: 5.71395 | Sterimol/B3: 6.19468 | |||
| Sterimol/B4: 6.43965 | Sterimol/L: 17.6142 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.949 | Positive charged surface: 535.356 | Negative charged surface: 176.593 | Volume: 409.625 | |||
| Hydrophobic surface: 442.499 | Hydrophilic surface: 269.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.