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| SMILES: | OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23)C)(C(=O)[O-])C)C)C1(C) C)C |
| InChI: | InChI=1/C29H46O3/c1-25(2)21-10-13-28(5)19-9-12-26(3)15-16-27(4,24(31)32)17-20(26)18(19)7-8-22(28)29(21,6)14-11-23(25)30/h7,19-23,30H,8-17H2,1-6H3,(H,31,32)/p-1/t19-,20-,21+,22+,23-,26+,27-,28+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=133.871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.676 g/mol | logS: -8.36698 | SlogP: 5.5088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10762 | Sterimol/B1: 2.55319 | Sterimol/B2: 4.03053 | Sterimol/B3: 5.69374 | |||
| Sterimol/B4: 6.15785 | Sterimol/L: 17.2312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.704 | Positive charged surface: 460.088 | Negative charged surface: 194.616 | Volume: 467.5 | |||
| Hydrophobic surface: 473.66 | Hydrophilic surface: 181.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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