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| SMILES: | O(C(=O)\C(=C/C(CCCC)C)\C)C1C2=CC(=O)C(CC2(C)C(CC1)C(=O)[O-]) C(C=C)=C |
| InChI: | InChI=1/C26H36O5/c1-7-9-10-16(3)13-18(5)25(30)31-23-12-11-20(24(28)29)26(6)15-19(17(4)8-2)22(27)14-21(23)26/h8,13-14,16,19-20,23H,2,4,7,9-12,15H2,1,3,5-6H3,(H,28,29)/p-1/b18-13-/t16-,19+,20-,23-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.2641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.561 g/mol | logS: -7.15149 | SlogP: 4.0946 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0630354 | Sterimol/B1: 3.77771 | Sterimol/B2: 4.38059 | Sterimol/B3: 4.4472 | |||
| Sterimol/B4: 6.47103 | Sterimol/L: 20.9066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.24 | Positive charged surface: 459.24 | Negative charged surface: 282 | Volume: 442.375 | |||
| Hydrophobic surface: 506.577 | Hydrophilic surface: 234.663 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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