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| SMILES: | O(C(=O)C)c1cc2c(CCC3C(CCCC23C)(C(O)=O)C)cc1 |
| InChI: | InChI=1/C19H24O4/c1-12(20)23-14-7-5-13-6-8-16-18(2,15(13)11-14)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=133.23 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.397 g/mol | logS: -4.90067 | SlogP: 3.70677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117971 | Sterimol/B1: 3.01478 | Sterimol/B2: 3.63916 | Sterimol/B3: 3.81474 | |||
| Sterimol/B4: 6.34964 | Sterimol/L: 15.2501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.948 | Positive charged surface: 327.997 | Negative charged surface: 194.952 | Volume: 303.25 | |||
| Hydrophobic surface: 378.049 | Hydrophilic surface: 144.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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