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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/p-2/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=36.3308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.424 g/mol | logS: -3.84409 | SlogP: -0.73913 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119283 | Sterimol/B1: 3.29878 | Sterimol/B2: 5.7714 | Sterimol/B3: 5.88561 | |||
| Sterimol/B4: 6.41705 | Sterimol/L: 16.7587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.134 | Positive charged surface: 357.177 | Negative charged surface: 327.957 | Volume: 400.25 | |||
| Hydrophobic surface: 423.503 | Hydrophilic surface: 261.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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