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| SMILES: | O=C(Nc1ccccc1C(=O)NCc1ccccc1)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C22H22N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=29.4836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.42 g/mol | logS: -3.68875 | SlogP: 2.1538 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126641 | Sterimol/B1: 2.26678 | Sterimol/B2: 2.86252 | Sterimol/B3: 5.25526 | |||
| Sterimol/B4: 8.83493 | Sterimol/L: 16.09 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.766 | Positive charged surface: 359.611 | Negative charged surface: 250.156 | Volume: 361.5 | |||
| Hydrophobic surface: 487.403 | Hydrophilic surface: 122.363 | |||||
| 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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