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| SMILES: | O1C23C(C(C)(C(OC(=O)C)C=C2)C1=O)C(C12CC(CCC13)(CO)C(=O)C2)C( =O)[O-] |
| InChI: | InChI=1/C21H24O8/c1-10(23)28-13-4-6-21-11-3-5-19(9-22)8-20(11,7-12(19)24)14(16(25)26)15(21)18(13,2)17(27)29-21/h4,6,11,13-15,22H,3,5,7-9H2,1-2H3,(H,25,26)/p-1/t11-,13+,14-,15-,18+,19+,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=89.3092 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.407 g/mol | logS: -1.98591 | SlogP: -0.4763 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136791 | Sterimol/B1: 3.05392 | Sterimol/B2: 3.50155 | Sterimol/B3: 5.12627 | |||
| Sterimol/B4: 6.30879 | Sterimol/L: 16.4776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.121 | Positive charged surface: 327.627 | Negative charged surface: 239.494 | Volume: 350.25 | |||
| Hydrophobic surface: 322.504 | Hydrophilic surface: 244.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 1 | ||||
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