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| SMILES: | O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)(C)C)C)C=CC1C |
| InChI: | InChI=1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18+,19+,20-,21+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.6688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.574 g/mol | logS: -4.42952 | SlogP: 4.5856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149508 | Sterimol/B1: 2.40783 | Sterimol/B2: 3.44339 | Sterimol/B3: 4.87103 | |||
| Sterimol/B4: 10.1806 | Sterimol/L: 13.3902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.738 | Positive charged surface: 435.974 | Negative charged surface: 225.763 | Volume: 427.875 | |||
| Hydrophobic surface: 452.118 | Hydrophilic surface: 209.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.