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| SMILES: | O1C(CCCCC)C1C\C=C\C\C=C\C\C=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4+,9-7-,13-10+/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=19.5919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.465 g/mol | logS: -5.84938 | SlogP: 4.0932 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0207142 | Sterimol/B1: 2.29755 | Sterimol/B2: 3.34987 | Sterimol/B3: 4.5182 | |||
| Sterimol/B4: 5.03297 | Sterimol/L: 26.563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.884 | Positive charged surface: 517.781 | Negative charged surface: 208.103 | Volume: 359.875 | |||
| Hydrophobic surface: 529.627 | Hydrophilic surface: 196.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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