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| SMILES: | OC1CC2=CCC3C4CCC(C(CCC=C(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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21-,22-,23+,24-,25-,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=157.898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.648 g/mol | logS: -9.61471 | SlogP: 7.3088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0872564 | Sterimol/B1: 3.12917 | Sterimol/B2: 3.65377 | Sterimol/B3: 4.04154 | |||
| Sterimol/B4: 8.72113 | Sterimol/L: 16.9523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.889 | Positive charged surface: 486.722 | Negative charged surface: 176.167 | Volume: 427.125 | |||
| Hydrophobic surface: 544.983 | Hydrophilic surface: 117.906 | |||||
| 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.