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| SMILES: | OC1C2CC(O)CCC2(C2C(C3CCC(C(CCC(=O)[O-])C)C3(CC2)C)C1)C |
| InChI: | InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20-,21-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.14 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.572 g/mol | logS: -6.83775 | SlogP: 3.1432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170763 | Sterimol/B1: 2.57239 | Sterimol/B2: 3.80799 | Sterimol/B3: 6.1009 | |||
| Sterimol/B4: 6.35076 | Sterimol/L: 16.2064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.453 | Positive charged surface: 429.646 | Negative charged surface: 180.808 | Volume: 406.375 | |||
| Hydrophobic surface: 411.317 | Hydrophilic surface: 199.136 | |||||
| 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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