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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2c(O)c1OC)c1cc2OCOc2cc 1 |
| InChI: | InChI=1/C23H22O12/c1-30-22-14(34-23-21(29)20(28)18(26)15(6-24)35-23)5-13-16(19(22)27)17(25)10(7-31-13)9-2-3-11-12(4-9)33-8-32-11/h2-5,7,15,18,20-21,23-24,26-29H,6,8H2,1H3/t15-,18+,20+,21-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=178.856 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.417 g/mol | logS: -3.31524 | SlogP: -0.0756 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0373179 | Sterimol/B1: 2.26163 | Sterimol/B2: 3.22929 | Sterimol/B3: 3.92455 | |||
| Sterimol/B4: 10.2085 | Sterimol/L: 20.1239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.002 | Positive charged surface: 505.168 | Negative charged surface: 206.834 | Volume: 408.125 | |||
| Hydrophobic surface: 423.979 | Hydrophilic surface: 288.023 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.