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| SMILES: | OC(\C=C\C=C\C=C/C=C\C1CC1CCCC(=O)[O-])CCCCC |
| InChI: | InChI=1/C21H32O3/c1-2-3-8-14-20(22)15-10-7-5-4-6-9-12-18-17-19(18)13-11-16-21(23)24/h4-7,9-10,12,15,18-20,22H,2-3,8,11,13-14,16-17H2,1H3,(H,23,24)/p-1/b6-4-,7-5+,12-9-,15-10+/t18-,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=23.1227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.476 g/mol | logS: -7.34559 | SlogP: 3.7087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0235083 | Sterimol/B1: 2.56285 | Sterimol/B2: 3.77397 | Sterimol/B3: 4.43255 | |||
| Sterimol/B4: 6.34592 | Sterimol/L: 24.9772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.963 | Positive charged surface: 478.265 | Negative charged surface: 259.698 | Volume: 371.25 | |||
| Hydrophobic surface: 555.638 | Hydrophilic surface: 182.325 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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