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| SMILES: | OC1C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C |
| InChI: | InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.572 g/mol | logS: -6.5243 | SlogP: 3.1432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125113 | Sterimol/B1: 2.19897 | Sterimol/B2: 3.73899 | Sterimol/B3: 5.47317 | |||
| Sterimol/B4: 6.32845 | Sterimol/L: 18.7251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.68 | Positive charged surface: 439.113 | Negative charged surface: 190.568 | Volume: 404.75 | |||
| Hydrophobic surface: 407.275 | Hydrophilic surface: 222.405 | |||||
| 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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