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| SMILES: | O(C(=O)CC)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO C(=O)C |
| InChI: | InChI=1/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=181.866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.567 g/mol | logS: -4.37268 | SlogP: 3.3133 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.154608 | Sterimol/B1: 2.14079 | Sterimol/B2: 3.34463 | Sterimol/B3: 5.80955 | |||
| Sterimol/B4: 9.45355 | Sterimol/L: 17.7255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.971 | Positive charged surface: 460.283 | Negative charged surface: 238.688 | Volume: 436.625 | |||
| Hydrophobic surface: 511.341 | Hydrophilic surface: 187.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.