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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCCC (=O)[O-] |
| InChI: | InChI=1/C26H36O8/c1-24-10-8-16(27)12-15(24)6-7-17-18-9-11-26(33,25(18,2)13-19(28)23(17)24)20(29)14-34-22(32)5-3-4-21(30)31/h12,17-19,23,28,33H,3-11,13-14H2,1-2H3,(H,30,31)/p-1/t17-,18-,19-,23+,24-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.23 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.558 g/mol | logS: -3.76738 | SlogP: 1.2527 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.050618 | Sterimol/B1: 2.06908 | Sterimol/B2: 4.16625 | Sterimol/B3: 5.46583 | |||
| Sterimol/B4: 6.91381 | Sterimol/L: 22.2845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.404 | Positive charged surface: 459.04 | Negative charged surface: 265.364 | Volume: 449.125 | |||
| Hydrophobic surface: 437.504 | Hydrophilic surface: 286.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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