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| SMILES: | OC12C(Cc3c(C1=O)c(O)c1c(cc(O)cc1O)c3)C(O)C(=O)C(C(=O)C)C2=O |
| InChI: | InChI=1/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,12,15,22-25,29H,4H2,1H3/t10-,12-,15-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.36 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.339 g/mol | logS: -3.24367 | SlogP: -0.23943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0748914 | Sterimol/B1: 2.18128 | Sterimol/B2: 4.13305 | Sterimol/B3: 4.6329 | |||
| Sterimol/B4: 5.18341 | Sterimol/L: 16.5439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.767 | Positive charged surface: 319.138 | Negative charged surface: 231.831 | Volume: 326.25 | |||
| Hydrophobic surface: 282.051 | Hydrophilic surface: 279.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
