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| SMILES: | O1C(C[NH3+])C([O-])C(O)C([NH3+])C1OC1C(O)C(OC2OC(CO)C(O)C([N H3+])C2O)C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C18H36N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-25,27-29H,1-3,19-23H2/q-1/p+5/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)=133.84 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.551 g/mol | logS: 2.23802 | SlogP: -10.4708 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172498 | Sterimol/B1: 2.4935 | Sterimol/B2: 3.68975 | Sterimol/B3: 6.36589 | |||
| Sterimol/B4: 9.30359 | Sterimol/L: 16.7612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.387 | Positive charged surface: 629.797 | Negative charged surface: 96.5901 | Volume: 432.875 | |||
| Hydrophobic surface: 269.947 | Hydrophilic surface: 456.44 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 5 | |||
| 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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