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| SMILES: | Brc1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(=O)[O-])C2=O)cc1 |
| InChI: | InChI=1/C16H16BrN3O5/c17-8-1-2-10-9(7-8)16(25)20-6-5-11(14(20)15(24)19-10)18-12(21)3-4-13(22)23/h1-2,7,11,14H,3-6H2,(H,18,21)(H,19,24)(H,22,23)/p-1/t11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.128 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.216 g/mol | logS: -3.40965 | SlogP: -0.3694 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985969 | Sterimol/B1: 2.42054 | Sterimol/B2: 4.59637 | Sterimol/B3: 4.84977 | |||
| Sterimol/B4: 6.81346 | Sterimol/L: 18.2123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.565 | Positive charged surface: 295.515 | Negative charged surface: 297.05 | Volume: 318.5 | |||
| Hydrophobic surface: 358.645 | Hydrophilic surface: 233.92 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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