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| SMILES: | O1C(CC=C(CC\C=C(/CCC=2C(CCCC=2C)(C)C)\C)C1O)C1=CC(OC1O)=O |
| InChI: | InChI=1/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.764 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.558 g/mol | logS: -6.08557 | SlogP: 4.855 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.039134 | Sterimol/B1: 2.3281 | Sterimol/B2: 3.66942 | Sterimol/B3: 3.72617 | |||
| Sterimol/B4: 6.94284 | Sterimol/L: 22.5903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.156 | Positive charged surface: 488.285 | Negative charged surface: 238.872 | Volume: 425.5 | |||
| Hydrophobic surface: 492.684 | Hydrophilic surface: 234.472 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.