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| SMILES: | O=C1N(C(C(CC)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C19H23N3O7/c1-3-10(2)15(16(25)20-13(18(27)28)8-9-14(23)24)22-17(26)11-6-4-5-7-12(11)21-19(22)29/h4-7,10,13,15H,3,8-9H2,1-2H3,(H,20,25)(H,21,29)(H,23,24)(H,27,28)/p-2/t10-,13-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.2888 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.391 g/mol | logS: -3.84672 | SlogP: -1.1462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158473 | Sterimol/B1: 2.77644 | Sterimol/B2: 2.92657 | Sterimol/B3: 5.58244 | |||
| Sterimol/B4: 9.74673 | Sterimol/L: 14.0133 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.6 | Positive charged surface: 320.131 | Negative charged surface: 300.469 | Volume: 361.125 | |||
| Hydrophobic surface: 336.558 | Hydrophilic surface: 284.042 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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