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| SMILES: | o1ccc(CCC2C3(C(CCC2=C)C(CCC3)(C(OC)=O)C)C)c1\C=C\C(=O)[O-] |
| InChI: | InChI=1/C24H32O5/c1-16-6-10-20-23(2,13-5-14-24(20,3)22(27)28-4)18(16)8-7-17-12-15-29-19(17)9-11-21(25)26/h9,11-12,15,18,20H,1,5-8,10,13-14H2,2-4H3,(H,25,26)/p-1/b11-9+/t18-,20-,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.3952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.507 g/mol | logS: -6.8998 | SlogP: 3.92717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.306983 | Sterimol/B1: 3.13833 | Sterimol/B2: 5.52352 | Sterimol/B3: 6.38681 | |||
| Sterimol/B4: 7.83702 | Sterimol/L: 14.6214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.109 | Positive charged surface: 417.127 | Negative charged surface: 239.982 | Volume: 405.625 | |||
| Hydrophobic surface: 474.751 | Hydrophilic surface: 182.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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