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| SMILES: | O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C22H22N2O4/c1-14-10-12-15(13-11-14)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.4097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.42 g/mol | logS: -4.21863 | SlogP: 2.51812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0521801 | Sterimol/B1: 3.15859 | Sterimol/B2: 3.88296 | Sterimol/B3: 3.9216 | |||
| Sterimol/B4: 10.0945 | Sterimol/L: 17.4281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.317 | Positive charged surface: 364.536 | Negative charged surface: 288.78 | Volume: 362.5 | |||
| Hydrophobic surface: 498.658 | Hydrophilic surface: 154.659 | |||||
| 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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