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| SMILES: | OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCCCC(O)(C)C)C)C3(CCC\2)C)\C1=C |
| InChI: | InChI=1/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11-,22-12+/t19-,23+,24+,25-,26-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=177.732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.673 g/mol | logS: -8.41647 | SlogP: 6.0948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126633 | Sterimol/B1: 2.45994 | Sterimol/B2: 2.67428 | Sterimol/B3: 7.79491 | |||
| Sterimol/B4: 7.9876 | Sterimol/L: 19.638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.581 | Positive charged surface: 556.052 | Negative charged surface: 204.529 | Volume: 465.25 | |||
| Hydrophobic surface: 534.788 | Hydrophilic surface: 225.793 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.