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| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O )C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/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+/m0/s1 |
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Potential Energy Epot(MMFF94)=166.96 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: 0.15272 | Sterimol/B1: 2.50251 | Sterimol/B2: 3.88651 | Sterimol/B3: 5.32082 | |||
| Sterimol/B4: 9.12886 | Sterimol/L: 16.5186 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.122 | Positive charged surface: 610.29 | Negative charged surface: 102.832 | Volume: 432.5 | |||
| Hydrophobic surface: 281.825 | Hydrophilic surface: 431.297 | |||||
| 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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