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| SMILES: | O(CC(=O)NNC(=O)C1CCCCC1C(=O)[O-])c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C20H22N2O5/c23-18(12-27-15-10-9-13-5-1-2-6-14(13)11-15)21-22-19(24)16-7-3-4-8-17(16)20(25)26/h1-2,5-6,9-11,16-17H,3-4,7-8,12H2,(H,21,23)(H,22,24)(H,25,26)/p-1/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.4847 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.397 g/mol | logS: -5.12227 | SlogP: 0.9223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0391526 | Sterimol/B1: 3.82059 | Sterimol/B2: 3.95936 | Sterimol/B3: 4.36889 | |||
| Sterimol/B4: 5.12362 | Sterimol/L: 20.4134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.055 | Positive charged surface: 382.122 | Negative charged surface: 252.925 | Volume: 344.25 | |||
| Hydrophobic surface: 474.043 | Hydrophilic surface: 172.012 | |||||
| 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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