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| SMILES: | BrC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C17H23BrN2O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/p-1/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.5223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.277 g/mol | logS: -4.67429 | SlogP: 0.80947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0701587 | Sterimol/B1: 1.969 | Sterimol/B2: 5.15502 | Sterimol/B3: 5.24581 | |||
| Sterimol/B4: 5.50094 | Sterimol/L: 17.2824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.208 | Positive charged surface: 339.397 | Negative charged surface: 257.811 | Volume: 348.25 | |||
| Hydrophobic surface: 350.478 | Hydrophilic surface: 246.73 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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