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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C1=COc2c(C1=O)c(O)cc(OCC)c2 |
| InChI: | InChI=1/C23H24O10/c1-2-30-13-7-15(25)18-16(8-13)31-10-14(19(18)26)11-3-5-12(6-4-11)32-23-22(29)21(28)20(27)17(9-24)33-23/h3-8,10,17,20-25,27-29H,2,9H2,1H3/t17-,20+,21+,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=154.206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.435 g/mol | logS: -3.68735 | SlogP: 0.5858 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0454332 | Sterimol/B1: 3.65675 | Sterimol/B2: 4.63659 | Sterimol/B3: 4.70618 | |||
| Sterimol/B4: 5.23765 | Sterimol/L: 22.3524 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.5 | Positive charged surface: 499.068 | Negative charged surface: 233.432 | Volume: 403.875 | |||
| Hydrophobic surface: 457.5 | Hydrophilic surface: 275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.