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| SMILES: | OC(CCC=C(C)C)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C |
| InChI: | InChI=1/C26H44O/c1-18(2)8-7-10-24(27)23-14-13-21-20-12-11-19-9-5-6-16-25(19,3)22(20)15-17-26(21,23)4/h8,19-24,27H,5-7,9-17H2,1-4H3/t19-,20-,21+,22-,23-,24-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=158.136 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.637 g/mol | logS: -9.82173 | SlogP: 7.1427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0527715 | Sterimol/B1: 2.44887 | Sterimol/B2: 3.41155 | Sterimol/B3: 3.9308 | |||
| Sterimol/B4: 6.5382 | Sterimol/L: 20.0871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.676 | Positive charged surface: 498.327 | Negative charged surface: 149.348 | Volume: 415.5 | |||
| Hydrophobic surface: 582.934 | Hydrophilic surface: 64.742 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.