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| SMILES: | o1c2c(cc1)C(C1C(C2)C2(C(C(O)C1O)C(CCC2)(C)C)C)C(=O)[O-] |
| InChI: | InChI=1/C20H28O5/c1-19(2)6-4-7-20(3)11-9-12-10(5-8-25-12)13(18(23)24)14(11)15(21)16(22)17(19)20/h5,8,11,13-17,21-22H,4,6-7,9H2,1-3H3,(H,23,24)/p-1/t11-,13+,14+,15+,16-,17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.2739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.431 g/mol | logS: -4.97721 | SlogP: 1.46957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134188 | Sterimol/B1: 2.81609 | Sterimol/B2: 4.4384 | Sterimol/B3: 4.80332 | |||
| Sterimol/B4: 5.24004 | Sterimol/L: 13.9913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.39 | Positive charged surface: 324.49 | Negative charged surface: 195.901 | Volume: 331.375 | |||
| Hydrophobic surface: 359.25 | Hydrophilic surface: 161.14 | |||||
| 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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