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| SMILES: | O1C2C(OC3OC(CC(=O)C13O)C)C(O)C([NH2+]C)C([O-])C2[NH2+]C |
| InChI: | InChI=1/C14H23N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,19-20H,4H2,1-3H3/q-1/p+2/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.8166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.361 g/mol | logS: 0.10885 | SlogP: -4.5398 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151851 | Sterimol/B1: 2.32403 | Sterimol/B2: 3.15132 | Sterimol/B3: 6.04469 | |||
| Sterimol/B4: 7.65101 | Sterimol/L: 14.362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.145 | Positive charged surface: 426.355 | Negative charged surface: 113.79 | Volume: 298.125 | |||
| Hydrophobic surface: 290.356 | Hydrophilic surface: 249.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 2 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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