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| SMILES: | O1C(C(OC(=O)C)C2(C3C4(C(C=CC3OC(=O)C)C(OC4)=O)CCC2C1=O)C)c1c coc1 |
| InChI: | InChI=1/C24H26O9/c1-12(25)31-17-5-4-16-21(27)30-11-24(16)8-6-15-22(28)33-18(14-7-9-29-10-14)20(32-13(2)26)23(15,3)19(17)24/h4-5,7,9-10,15-20H,6,8,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=152.009 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.463 g/mol | logS: -3.92749 | SlogP: 2.5981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.337055 | Sterimol/B1: 2.47433 | Sterimol/B2: 3.07938 | Sterimol/B3: 6.53493 | |||
| Sterimol/B4: 10.3652 | Sterimol/L: 13.9615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.68 | Positive charged surface: 339.192 | Negative charged surface: 263.488 | Volume: 397.125 | |||
| Hydrophobic surface: 420.599 | Hydrophilic surface: 182.081 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.