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| SMILES: | O(C)c1ccc(cc1)C(=O)C=1C(N(CCCC(=O)[O-])C(=O)C=1O)c1cccnc1 |
| InChI: | InChI=1/C21H20N2O6/c1-29-15-8-6-13(7-9-15)19(26)17-18(14-4-2-10-22-12-14)23(21(28)20(17)27)11-3-5-16(24)25/h2,4,6-10,12,18,27H,3,5,11H2,1H3,(H,24,25)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.3937 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.391 g/mol | logS: -2.99482 | SlogP: 1.2941 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.256572 | Sterimol/B1: 3.40228 | Sterimol/B2: 4.04648 | Sterimol/B3: 6.66226 | |||
| Sterimol/B4: 9.45234 | Sterimol/L: 15.1405 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.304 | Positive charged surface: 397.164 | Negative charged surface: 249.14 | Volume: 360 | |||
| Hydrophobic surface: 416.971 | Hydrophilic surface: 229.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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