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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O6/c1-3-15(2)20(25-23(30)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)29)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,3,13-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/p-1/t15-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.6494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.477 g/mol | logS: -4.75008 | SlogP: 1.77687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120367 | Sterimol/B1: 2.23114 | Sterimol/B2: 2.39655 | Sterimol/B3: 5.67775 | |||
| Sterimol/B4: 11.2448 | Sterimol/L: 17.605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.884 | Positive charged surface: 432.676 | Negative charged surface: 302.209 | Volume: 412.75 | |||
| Hydrophobic surface: 519.411 | Hydrophilic surface: 215.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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