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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1c2c(C(=O)C3OC3(CC=C(C)C)C2=O)c(O)cc1 |
| InChI: | InChI=1/C21H24O10/c1-8(2)5-6-21-18(28)13-10(4-3-9(23)12(13)15(25)19(21)31-21)29-20-17(27)16(26)14(24)11(7-22)30-20/h3-5,11,14,16-17,19-20,22-24,26-27H,6-7H2,1-2H3/t11-,14+,16+,17+,19-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=160.019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.413 g/mol | logS: -2.8379 | SlogP: -0.5562 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0623276 | Sterimol/B1: 3.46825 | Sterimol/B2: 3.54099 | Sterimol/B3: 3.74923 | |||
| Sterimol/B4: 9.13183 | Sterimol/L: 15.6545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.63 | Positive charged surface: 446.345 | Negative charged surface: 210.285 | Volume: 379 | |||
| Hydrophobic surface: 373.87 | Hydrophilic surface: 282.76 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.