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| SMILES: | O1C(CO)C(O)C([NH3+])C(O)C1OC1C(O)C(OC2OC(CCC2[NH3+])C[NH3+]) C([NH3+])CC1N |
| InChI: | InChI=1/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+4/t6-,7-,8+,9-,10-,11+,12+,13+,14+,15+,16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=138.564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.553 g/mol | logS: 1.47653 | SlogP: -8.1338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.227391 | Sterimol/B1: 2.3974 | Sterimol/B2: 3.83323 | Sterimol/B3: 6.19863 | |||
| Sterimol/B4: 9.36455 | Sterimol/L: 14.7487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.702 | Positive charged surface: 602.709 | Negative charged surface: 62.993 | Volume: 417.75 | |||
| Hydrophobic surface: 324.636 | Hydrophilic surface: 341.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 13 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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