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| SMILES: | O1C2C(OC3OC(CC(=O)C13O)C)C([O-])C([NH2+]C)C([O-])C2[NH2+]C |
| InChI: | InChI=1/C14H22N2O7/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/h5,7-13,15-16,20H,4H2,1-3H3/q-2/p+2/t5-,7-,8+,9+,10+,11+,12-,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=51.5728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.353 g/mol | logS: 0.03733 | SlogP: -4.1016 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.204642 | Sterimol/B1: 3.65936 | Sterimol/B2: 4.11164 | Sterimol/B3: 4.44613 | |||
| Sterimol/B4: 7.165 | Sterimol/L: 12.2736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.259 | Positive charged surface: 370.259 | Negative charged surface: 139 | Volume: 291 | |||
| Hydrophobic surface: 310.776 | Hydrophilic surface: 198.483 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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