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| SMILES: | O=C1N(C(C(CC)C)C(=O)NC(CC(C)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C20H27N3O5/c1-5-12(4)16(17(24)21-15(19(26)27)10-11(2)3)23-18(25)13-8-6-7-9-14(13)22-20(23)28/h6-9,11-12,15-16H,5,10H2,1-4H3,(H,21,24)(H,22,28)(H,26,27)/p-1/t12-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.6424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.444 g/mol | logS: -5.06616 | SlogP: 1.3698 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167623 | Sterimol/B1: 3.33552 | Sterimol/B2: 3.72384 | Sterimol/B3: 4.40641 | |||
| Sterimol/B4: 8.76443 | Sterimol/L: 14.1962 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.011 | Positive charged surface: 374.425 | Negative charged surface: 253.586 | Volume: 373.625 | |||
| Hydrophobic surface: 404.023 | Hydrophilic surface: 223.988 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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