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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1c(C)c(O)c2c(OC3=CC(=O)C(C(=O)C)=C(O) C23C)c1C(=O)C |
| InChI: | InChI=1/C24H26O12/c1-7-16(29)15-21(35-12-5-10(28)13(8(2)26)22(33)24(12,15)4)14(9(3)27)20(7)36-23-19(32)18(31)17(30)11(6-25)34-23/h5,11,17-19,23,25,29-33H,6H2,1-4H3/t11-,17+,18+,19+,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=186.448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.46 g/mol | logS: -3.11865 | SlogP: -0.40028 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.164725 | Sterimol/B1: 2.33472 | Sterimol/B2: 3.26323 | Sterimol/B3: 7.2012 | |||
| Sterimol/B4: 8.68669 | Sterimol/L: 17.8652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.419 | Positive charged surface: 462.361 | Negative charged surface: 244.058 | Volume: 430.25 | |||
| Hydrophobic surface: 414.792 | Hydrophilic surface: 291.627 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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