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| SMILES: | OC1CC2=CC=C3C4CCC(C(CCCC(C)C)C)C4(CC=C3C2(CC1)C)C |
| InChI: | InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,14,18-19,21,23-24,28H,6-8,11-13,15-17H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=135.002 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.632 g/mol | logS: -9.23792 | SlogP: 7.2289 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614248 | Sterimol/B1: 2.14883 | Sterimol/B2: 3.86514 | Sterimol/B3: 4.96426 | |||
| Sterimol/B4: 6.17427 | Sterimol/L: 21.0299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.804 | Positive charged surface: 494.031 | Negative charged surface: 178.774 | Volume: 426.25 | |||
| Hydrophobic surface: 536.994 | Hydrophilic surface: 135.81 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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.