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| SMILES: | OC1CC(O)C\C(=C/C=C/2\CCCC3(C)C\2(CCC3CCCC(O)(C)C)C)\C1=C |
| InChI: | InChI=1/C26H42O3/c1-18-19(16-22(27)17-23(18)28)10-11-20-9-7-14-25(4)21(12-15-26(20,25)5)8-6-13-24(2,3)29/h10-11,21-23,27-29H,1,6-9,12-17H2,2-5H3/b19-10+,20-11-/t21-,22+,23-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=171.632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.619 g/mol | logS: -7.38603 | SlogP: 5.4587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130124 | Sterimol/B1: 3.16253 | Sterimol/B2: 5.21449 | Sterimol/B3: 5.98181 | |||
| Sterimol/B4: 6.67468 | Sterimol/L: 17.2291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.371 | Positive charged surface: 504.909 | Negative charged surface: 196.462 | Volume: 430.75 | |||
| Hydrophobic surface: 479.139 | Hydrophilic surface: 222.232 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.