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| SMILES: | OC1CC(O)C\C(=C/C=C/2\C3CCCC(C(CCC(O)C(C)C)C)C3(CCC\2)C)\C1=C |
| InChI: | InChI=1/C28H46O3/c1-18(2)26(30)14-11-19(3)24-9-6-10-25-21(8-7-15-28(24,25)5)12-13-22-16-23(29)17-27(31)20(22)4/h12-13,18-19,23-27,29-31H,4,6-11,14-17H2,1-3,5H3/b21-12-,22-13+/t19-,23+,24+,25+,26-,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=210.851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.673 g/mol | logS: -7.97758 | SlogP: 5.9507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143579 | Sterimol/B1: 2.44319 | Sterimol/B2: 3.71722 | Sterimol/B3: 6.05642 | |||
| Sterimol/B4: 8.16682 | Sterimol/L: 19.415 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.511 | Positive charged surface: 522.758 | Negative charged surface: 216.753 | Volume: 462.5 | |||
| Hydrophobic surface: 506.845 | Hydrophilic surface: 232.666 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.