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| SMILES: | O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C(C)C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C24H28N2O4/c1-15(2)16-11-13-17(14-12-16)25-23(28)20-9-5-6-10-21(20)26-22(27)18-7-3-4-8-19(18)24(29)30/h5-6,9-15,18-19H,3-4,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/p-1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.5619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.49 g/mol | logS: -6.41339 | SlogP: 3.5571 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667563 | Sterimol/B1: 2.73625 | Sterimol/B2: 3.34406 | Sterimol/B3: 5.49882 | |||
| Sterimol/B4: 10.0842 | Sterimol/L: 18.0908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.423 | Positive charged surface: 441.478 | Negative charged surface: 264.945 | Volume: 403.25 | |||
| Hydrophobic surface: 551.736 | Hydrophilic surface: 154.687 | |||||
| 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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