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| SMILES: | Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C17H25N3O6/c1-7(2)12(17(25)26)19-16(24)13(9(4)21)20-15(23)10-6-5-8(3)14(22)11(10)18/h5-7,9,12-13,21-22H,18H2,1-4H3,(H,19,24)(H,20,23)(H,25,26)/p-1/t9-,12+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=84.4583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.394 g/mol | logS: -2.33469 | SlogP: -1.34728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113519 | Sterimol/B1: 2.6835 | Sterimol/B2: 4.26529 | Sterimol/B3: 4.53611 | |||
| Sterimol/B4: 6.75437 | Sterimol/L: 17.8241 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.84 | Positive charged surface: 383.622 | Negative charged surface: 236.218 | Volume: 338.75 | |||
| Hydrophobic surface: 356.56 | Hydrophilic surface: 263.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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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