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| SMILES: | O1C23C(C(C4OC4C2)(C)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(=O)[O-] |
| InChI: | InChI=1/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.3929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.371 g/mol | logS: -2.10124 | SlogP: -0.0672 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.222013 | Sterimol/B1: 3.70499 | Sterimol/B2: 3.82455 | Sterimol/B3: 5.12591 | |||
| Sterimol/B4: 6.13132 | Sterimol/L: 12.9427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.517 | Positive charged surface: 284.184 | Negative charged surface: 213.333 | Volume: 304.5 | |||
| Hydrophobic surface: 288.158 | Hydrophilic surface: 209.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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