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| SMILES: | O1C23C(C(C)(C(O)C(O)C2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(=O)[O -] |
| InChI: | InChI=1/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10-,11+,12+,13-,16-,17-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=102.859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.386 g/mol | logS: -1.40468 | SlogP: -1.1128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.226361 | Sterimol/B1: 3.72548 | Sterimol/B2: 4.15415 | Sterimol/B3: 4.87717 | |||
| Sterimol/B4: 6.50416 | Sterimol/L: 12.5914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.548 | Positive charged surface: 294.192 | Negative charged surface: 210.356 | Volume: 317.625 | |||
| Hydrophobic surface: 247.839 | Hydrophilic surface: 256.709 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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