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| SMILES: | O1c2c(cccc2)C(NC(=O)CC(NC(OC(C)(C)C)=O)C(=O)[O-])c2c1cccc2 |
| InChI: | InChI=1/C22H24N2O6/c1-22(2,3)30-21(28)23-15(20(26)27)12-18(25)24-19-13-8-4-6-10-16(13)29-17-11-7-5-9-14(17)19/h4-11,15,19H,12H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.5037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.434 g/mol | logS: -5.21709 | SlogP: 2.1267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.498457 | Sterimol/B1: 2.7999 | Sterimol/B2: 5.08616 | Sterimol/B3: 7.24973 | |||
| Sterimol/B4: 9.47856 | Sterimol/L: 12.3231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.289 | Positive charged surface: 370.599 | Negative charged surface: 284.69 | Volume: 385.375 | |||
| Hydrophobic surface: 470.777 | Hydrophilic surface: 184.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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