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| SMILES: | O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)/C(/O)=C/C =O |
| InChI: | InChI=1/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,9,12,16-19,21,27-28H,6-8,10-11,13-14H2,1-4H3/b20-9-/t16-,17-,18+,19+,21-,23+,24+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=177.596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.558 g/mol | logS: -4.97445 | SlogP: 4.4511 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.13645 | Sterimol/B1: 2.19356 | Sterimol/B2: 2.715 | Sterimol/B3: 5.358 | |||
| Sterimol/B4: 8.53324 | Sterimol/L: 15.9071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.152 | Positive charged surface: 429.53 | Negative charged surface: 191.623 | Volume: 406.375 | |||
| Hydrophobic surface: 400.952 | Hydrophilic surface: 220.2 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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