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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC(=O)[O-] |
| InChI: | InChI=1/C21H32O4/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)12-18(23)24/h3,14-17,22,25H,4-12H2,1-2H3,(H,23,24)/p-1/t14-,15-,16+,17-,19-,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.2308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.475 g/mol | logS: -3.75494 | SlogP: 2.1812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157183 | Sterimol/B1: 2.66688 | Sterimol/B2: 2.78316 | Sterimol/B3: 5.74591 | |||
| Sterimol/B4: 5.94082 | Sterimol/L: 15.5967 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.557 | Positive charged surface: 362.341 | Negative charged surface: 178.217 | Volume: 348.75 | |||
| Hydrophobic surface: 361.886 | Hydrophilic surface: 178.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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