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| SMILES: | OC1CC(O)C(C\C=C/CCCC(OC(C)C)=O)C1CCC(O)CCc1ccccc1 |
| InChI: | InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23-,24-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.601 g/mol | logS: -4.27716 | SlogP: 4.18637 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0705072 | Sterimol/B1: 3.62116 | Sterimol/B2: 3.85755 | Sterimol/B3: 4.49981 | |||
| Sterimol/B4: 10.8499 | Sterimol/L: 20.5617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 818.944 | Positive charged surface: 595.732 | Negative charged surface: 223.212 | Volume: 454 | |||
| Hydrophobic surface: 633.625 | Hydrophilic surface: 185.319 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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