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| SMILES: | OC1CC2=CCC3C4CCC(C(CCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H44O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h8,17-18,20-24,27H,6-7,9-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=144.256 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.637 g/mol | logS: -9.82173 | SlogP: 6.9986 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0597029 | Sterimol/B1: 2.7286 | Sterimol/B2: 3.62734 | Sterimol/B3: 4.91793 | |||
| Sterimol/B4: 4.95596 | Sterimol/L: 20.0039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.752 | Positive charged surface: 483.58 | Negative charged surface: 156.173 | Volume: 414.375 | |||
| Hydrophobic surface: 499.502 | Hydrophilic surface: 140.25 | |||||
| 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.