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| SMILES: | OC1(CCC(O)(CC1)C(C(=O)[O-])c1ccccc1)C(C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C22H24O6/c23-19(24)17(15-7-3-1-4-8-15)21(27)11-13-22(28,14-12-21)18(20(25)26)16-9-5-2-6-10-16/h1-10,17-18,27-28H,11-14H2,(H,23,24)(H,25,26)/p-2/t17-,18-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.4789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.412 g/mol | logS: -4.06182 | SlogP: 0.09 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140177 | Sterimol/B1: 3.70554 | Sterimol/B2: 4.62117 | Sterimol/B3: 5.00444 | |||
| Sterimol/B4: 5.50842 | Sterimol/L: 16.5244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.307 | Positive charged surface: 304.157 | Negative charged surface: 293.149 | Volume: 358.125 | |||
| Hydrophobic surface: 417.834 | Hydrophilic surface: 179.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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