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| SMILES: | O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCC[NH+](C)C |
| InChI: | InChI=1/C14H24N4O5/c1-17(2)6-3-5-15-10-4-7-18(14(22)16-10)13-12(21)11(20)9(8-19)23-13/h4,7,9,11-13,19-21H,3,5-6,8H2,1-2H3,(H,15,16,22)/p+1/t9-,11+,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.9591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.377 g/mol | logS: -0.04169 | SlogP: -3.1026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0397907 | Sterimol/B1: 2.55816 | Sterimol/B2: 3.34844 | Sterimol/B3: 4.69684 | |||
| Sterimol/B4: 4.74864 | Sterimol/L: 19.1635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.896 | Positive charged surface: 466.709 | Negative charged surface: 123.187 | Volume: 311.125 | |||
| Hydrophobic surface: 336.922 | Hydrophilic surface: 252.974 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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