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| SMILES: | O1C(C[NH3+])C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O )C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=161.29 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.535 g/mol | logS: 2.17905 | SlogP: -10.1586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187804 | Sterimol/B1: 2.56476 | Sterimol/B2: 4.78101 | Sterimol/B3: 5.11526 | |||
| Sterimol/B4: 9.7221 | Sterimol/L: 15.9292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.352 | Positive charged surface: 599.035 | Negative charged surface: 90.3176 | Volume: 428.5 | |||
| Hydrophobic surface: 263.949 | Hydrophilic surface: 425.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 15 | ||||||
| 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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