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| SMILES: | OC1C2C(C3CC4C2(C=C3C(C)C)CCC2C(CCCC24C)(C(=O)[O-])C)C(=O)C=C 1 |
| InChI: | InChI=1/C26H36O4/c1-14(2)16-13-26-11-8-19-24(3,9-5-10-25(19,4)23(29)30)20(26)12-15(16)21-17(27)6-7-18(28)22(21)26/h6-7,13-15,18-22,28H,5,8-12H2,1-4H3,(H,29,30)/p-1/t15-,18+,19-,20-,21-,22-,24-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.437 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.562 g/mol | logS: -6.41988 | SlogP: 3.2935 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.202832 | Sterimol/B1: 3.82728 | Sterimol/B2: 4.4891 | Sterimol/B3: 4.64937 | |||
| Sterimol/B4: 6.70109 | Sterimol/L: 15.0963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.106 | Positive charged surface: 398.853 | Negative charged surface: 196.253 | Volume: 413.125 | |||
| Hydrophobic surface: 402.158 | Hydrophilic surface: 192.948 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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