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| SMILES: | Brc1cc2Cc3cc(NC(=O)CC(NC(=O)C)C(=O)[O-])ccc3-c2cc1 |
| InChI: | InChI=1/C19H17BrN2O4/c1-10(23)21-17(19(25)26)9-18(24)22-14-3-5-16-12(8-14)6-11-7-13(20)2-4-15(11)16/h2-5,7-8,17H,6,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.0908 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.251 g/mol | logS: -5.89276 | SlogP: 1.60347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0208708 | Sterimol/B1: 2.28907 | Sterimol/B2: 2.76564 | Sterimol/B3: 3.63504 | |||
| Sterimol/B4: 7.7831 | Sterimol/L: 18.995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.534 | Positive charged surface: 286.957 | Negative charged surface: 327.061 | Volume: 340.375 | |||
| Hydrophobic surface: 479.706 | Hydrophilic surface: 144.828 | |||||
| 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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