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| SMILES: | OC1CC2(C=3C(CCC2(C)C1C(CCC=C(C)C)C)C1(C(CC=3)C(C)(C)C(=O)CC1 )C)C |
| InChI: | InChI=1/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,26-,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=263.093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.712 g/mol | logS: -7.8292 | SlogP: 7.514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131601 | Sterimol/B1: 3.41014 | Sterimol/B2: 3.93667 | Sterimol/B3: 4.92173 | |||
| Sterimol/B4: 8.93077 | Sterimol/L: 16.8766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.74 | Positive charged surface: 481.169 | Negative charged surface: 211.57 | Volume: 477.125 | |||
| Hydrophobic surface: 520.881 | Hydrophilic surface: 171.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.