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| SMILES: | OC1CC2=CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H44O/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/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=170.979 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.648 g/mol | logS: -9.62751 | SlogP: 7.3088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722135 | Sterimol/B1: 2.21574 | Sterimol/B2: 4.19345 | Sterimol/B3: 4.35044 | |||
| Sterimol/B4: 5.99248 | Sterimol/L: 20.765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.631 | Positive charged surface: 496.588 | Negative charged surface: 174.044 | Volume: 426.875 | |||
| Hydrophobic surface: 536.974 | Hydrophilic surface: 133.657 | |||||
| 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.