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| SMILES: | O1C2C(CC1CCCCC(=O)[O-])C(\C=C\C(O)CCCCC)C(O)C2 |
| InChI: | InChI=1/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/p-1/b11-10+/t14-,15-,16+,17-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.9505 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.479 g/mol | logS: -3.18611 | SlogP: 1.9486 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332434 | Sterimol/B1: 3.0094 | Sterimol/B2: 4.08502 | Sterimol/B3: 4.24517 | |||
| Sterimol/B4: 6.31548 | Sterimol/L: 23.8305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.813 | Positive charged surface: 524.672 | Negative charged surface: 178.142 | Volume: 363.125 | |||
| Hydrophobic surface: 491.98 | Hydrophilic surface: 210.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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