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| SMILES: | OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)CCC(=O)[O-] |
| InChI: | InChI=1/C21H30O4/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20,25)11-8-19(23)24/h12,15-18,25H,2-11H2,1H3,(H,23,24)/p-1/t15-,16+,17+,18-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.459 g/mol | logS: -4.28883 | SlogP: 2.3894 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.152471 | Sterimol/B1: 2.14295 | Sterimol/B2: 4.19685 | Sterimol/B3: 4.27863 | |||
| Sterimol/B4: 7.11845 | Sterimol/L: 16.7246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.24 | Positive charged surface: 380.031 | Negative charged surface: 186.208 | Volume: 342.5 | |||
| Hydrophobic surface: 382.636 | Hydrophilic surface: 183.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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