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| SMILES: | O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)C([NH3+])CC(=O)N)CC(C )C |
| InChI: | InChI=1/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/p+1/t11-,12-,14+,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.5429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.474 g/mol | logS: -2.74289 | SlogP: -1.78773 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815879 | Sterimol/B1: 2.31049 | Sterimol/B2: 2.81636 | Sterimol/B3: 4.94935 | |||
| Sterimol/B4: 11.5528 | Sterimol/L: 17.0039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.751 | Positive charged surface: 467.191 | Negative charged surface: 215.559 | Volume: 394.625 | |||
| Hydrophobic surface: 347.725 | Hydrophilic surface: 335.026 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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