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| SMILES: | O1CC(CCC12OC1C(C2C)C(C)=C(C1)C1CCC2CC(O)CCC2(C)C1CC(=O)[O-]) C |
| InChI: | InChI=1/C27H42O5/c1-15-7-10-27(31-14-15)17(3)25-16(2)21(12-23(25)32-27)20-6-5-18-11-19(28)8-9-26(18,4)22(20)13-24(29)30/h15,17-20,22-23,25,28H,5-14H2,1-4H3,(H,29,30)/p-1/t15-,17-,18-,19-,20+,22-,23+,25-,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.62 g/mol | logS: -5.06982 | SlogP: 3.834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0971126 | Sterimol/B1: 4.34397 | Sterimol/B2: 4.54545 | Sterimol/B3: 4.64541 | |||
| Sterimol/B4: 5.65925 | Sterimol/L: 18.2428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.965 | Positive charged surface: 497.73 | Negative charged surface: 179.236 | Volume: 453.625 | |||
| Hydrophobic surface: 514.085 | Hydrophilic surface: 162.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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