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| SMILES: | FC(\C=C\C1C(C\C=C\CCCC(=O)[O-])C(=O)CC1O)CCCCC |
| InChI: | InChI=1/C20H31FO4/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4+,13-12+/t15-,16+,17+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=24.1519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.454 g/mol | logS: -3.71721 | SlogP: 3.3135 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0353686 | Sterimol/B1: 3.54134 | Sterimol/B2: 3.81859 | Sterimol/B3: 4.18897 | |||
| Sterimol/B4: 8.27354 | Sterimol/L: 21.4362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.154 | Positive charged surface: 478.025 | Negative charged surface: 228.129 | Volume: 360.75 | |||
| Hydrophobic surface: 463.518 | Hydrophilic surface: 242.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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