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| SMILES: | O(C(=O)C)C1CCC2(C(CCC3(C2CCC2(C4CC(CCC4(CC=C23)C(=O)[O-])(C) C)C)C)C1(C)C)C |
| InChI: | InChI=1/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/p-1/t21-,22-,24-,25-,29-,30-,31-,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=163.459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.74 g/mol | logS: -9.50027 | SlogP: 6.4697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0961586 | Sterimol/B1: 3.36825 | Sterimol/B2: 3.49096 | Sterimol/B3: 5.62666 | |||
| Sterimol/B4: 5.96902 | Sterimol/L: 19.9282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.275 | Positive charged surface: 504.313 | Negative charged surface: 222.961 | Volume: 526.125 | |||
| Hydrophobic surface: 549.223 | Hydrophilic surface: 178.052 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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: 0 | ||||
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