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| SMILES: | O=C1N(C2CCCCC2)C(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(=O)[O-])=C\C |
| InChI: | InChI=1/C20H23N3O5/c1-2-15(21-13-8-6-7-12(11-13)19(26)27)16-17(24)22-20(28)23(18(16)25)14-9-4-3-5-10-14/h2,6-8,11,14,16,21H,3-5,9-10H2,1H3,(H,26,27)(H,22,24,28)/p-1/b15-2+/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.9936 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.412 g/mol | logS: -4.0488 | SlogP: 1.3931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101994 | Sterimol/B1: 2.08763 | Sterimol/B2: 2.49217 | Sterimol/B3: 5.88324 | |||
| Sterimol/B4: 9.28362 | Sterimol/L: 16.5842 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.153 | Positive charged surface: 356.209 | Negative charged surface: 267.944 | Volume: 354.375 | |||
| Hydrophobic surface: 404.787 | Hydrophilic surface: 219.366 | |||||
| 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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