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| SMILES: | O1CCCC1C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C19H18N2O5/c22-17(21-15-5-2-1-4-14(15)19(24)25)12-7-9-13(10-8-12)20-18(23)16-6-3-11-26-16/h1-2,4-5,7-10,16H,3,6,11H2,(H,20,23)(H,21,22)(H,24,25)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.3201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.354 g/mol | logS: -4.48183 | SlogP: 1.4199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.019376 | Sterimol/B1: 3.13839 | Sterimol/B2: 3.47297 | Sterimol/B3: 4.0182 | |||
| Sterimol/B4: 5.42391 | Sterimol/L: 20.0048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.993 | Positive charged surface: 342.882 | Negative charged surface: 254.111 | Volume: 323.375 | |||
| Hydrophobic surface: 437.427 | Hydrophilic surface: 159.566 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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