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| SMILES: | O1C(C(=O)[O-])C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(O)C C2O)C)C)C |
| InChI: | InChI=1/C23H32O8/c1-19(2)11-8-14(26)22(5)10(21(11,4)13(25)9-12(19)24)6-7-20(3)15(17(27)28)30-18(29)16-23(20,22)31-16/h10-13,15-16,24-25H,6-9H2,1-5H3,(H,27,28)/p-1/t10-,11+,12+,13-,15-,16-,20-,21+,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=148.946 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.493 g/mol | logS: -3.14121 | SlogP: -0.0311 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.228183 | Sterimol/B1: 3.90984 | Sterimol/B2: 4.02284 | Sterimol/B3: 5.00994 | |||
| Sterimol/B4: 5.57796 | Sterimol/L: 14.8714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.987 | Positive charged surface: 332.674 | Negative charged surface: 234.313 | Volume: 394.375 | |||
| Hydrophobic surface: 306.161 | Hydrophilic surface: 260.826 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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