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| SMILES: | O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C([NH3+])CC2[NH3+])C([NH3+ ])CCC1C[NH3+] |
| InChI: | InChI=1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+4/t8-,9-,10+,11-,12+,13-,14+,15-,16+,17-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=140.071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.581 g/mol | logS: 0.8712 | SlogP: -6.8439 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.267544 | Sterimol/B1: 4.05177 | Sterimol/B2: 4.06826 | Sterimol/B3: 5.59771 | |||
| Sterimol/B4: 8.22378 | Sterimol/L: 13.8669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.904 | Positive charged surface: 599.598 | Negative charged surface: 41.3065 | Volume: 429.25 | |||
| Hydrophobic surface: 382.173 | Hydrophilic surface: 258.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 12 | ||||||
| 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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