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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)=69.2182 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: 0.0648386 | Sterimol/B1: 2.56936 | Sterimol/B2: 4.87367 | Sterimol/B3: 4.90499 | |||
| Sterimol/B4: 7.45982 | Sterimol/L: 18.3236 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.005 | Positive charged surface: 476.015 | Negative charged surface: 224.99 | Volume: 424.25 | |||
| Hydrophobic surface: 472.181 | Hydrophilic surface: 228.824 | |||||
| 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.