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| SMILES: | OC1CC2=CC=C3C4CCC(/C(=C\C(C(C)C)C)/C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H42O/c1-17(2)18(3)15-19(4)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,5)25(22)12-14-27(23,24)6/h7-8,15,17-18,21,23-25,28H,9-14,16H2,1-6H3/b19-15-/t18-,21+,23+,24+,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=177.783 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.632 g/mol | logS: -8.90527 | SlogP: 7.0848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0975352 | Sterimol/B1: 2.53928 | Sterimol/B2: 4.15036 | Sterimol/B3: 4.45783 | |||
| Sterimol/B4: 7.36348 | Sterimol/L: 17.9396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.062 | Positive charged surface: 451.502 | Negative charged surface: 182.56 | Volume: 420 | |||
| Hydrophobic surface: 499.108 | Hydrophilic surface: 134.954 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.