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| SMILES: | OC(\C=C\C1CC2CC(C1C\C=C/CCCC(=O)[O-])C2(C)C)CCCCC |
| InChI: | InChI=1/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)/p-1/b9-6-,15-14+/t18-,19-,20-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.5733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.573 g/mol | logS: -7.94495 | SlogP: 4.6487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.076245 | Sterimol/B1: 3.64383 | Sterimol/B2: 3.95283 | Sterimol/B3: 5.91504 | |||
| Sterimol/B4: 9.23161 | Sterimol/L: 18.5945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.636 | Positive charged surface: 472.378 | Negative charged surface: 189.703 | Volume: 418.25 | |||
| Hydrophobic surface: 524.034 | Hydrophilic surface: 207.602 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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