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| SMILES: | OC1(C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)CC |
| InChI: | InChI=1/C26H44O4/c1-5-26(30)15-17-14-18(27)10-12-24(17,3)21-11-13-25(4)19(7-8-20(25)23(21)26)16(2)6-9-22(28)29/h16-21,23,27,30H,5-15H2,1-4H3,(H,28,29)/p-1/t16-,17-,18-,19+,20+,21+,23+,24+,25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.626 g/mol | logS: -7.05328 | SlogP: 3.9234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1515 | Sterimol/B1: 2.26089 | Sterimol/B2: 3.04717 | Sterimol/B3: 5.88965 | |||
| Sterimol/B4: 8.16585 | Sterimol/L: 18.3938 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.607 | Positive charged surface: 456.466 | Negative charged surface: 195.141 | Volume: 439.125 | |||
| Hydrophobic surface: 436.879 | Hydrophilic surface: 214.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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