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| SMILES: | OC1(CCC(C(C)=C)C1CC1C(=O)C(CC=C(C)C)(C)C(=O)\C(=C(/O)\C(C)C) \C1=O)C |
| InChI: | InChI=1/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-19,27,31H,3,10-13H2,1-2,4-8H3/b21-20+/t17-,18-,19-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=134.85 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.585 g/mol | logS: -4.87956 | SlogP: 4.8976 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.211708 | Sterimol/B1: 2.13697 | Sterimol/B2: 4.34231 | Sterimol/B3: 5.82986 | |||
| Sterimol/B4: 9.74636 | Sterimol/L: 15.7832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.139 | Positive charged surface: 441.885 | Negative charged surface: 235.254 | Volume: 440.875 | |||
| Hydrophobic surface: 474.258 | Hydrophilic surface: 202.881 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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