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| SMILES: | OC1CC2=CCC3C4CCC(C(CCCC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H42O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,5-7,9-16H2,1-4H3/t17-,19+,20-,21-,22+,23-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.57 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.61 g/mol | logS: -9.30651 | SlogP: 6.7526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0692039 | Sterimol/B1: 2.85316 | Sterimol/B2: 3.82376 | Sterimol/B3: 4.57348 | |||
| Sterimol/B4: 4.85206 | Sterimol/L: 19.1574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.1 | Positive charged surface: 471.818 | Negative charged surface: 145.282 | Volume: 395.625 | |||
| Hydrophobic surface: 499.056 | Hydrophilic surface: 118.044 | |||||
| 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.