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| SMILES: | O1C(CO)C(O)C([NH3+])C(O)C1OC1C(O)C(OC2OC(C[NH3+])C(O)CC2[NH3 +])C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=169.977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.56 g/mol | logS: 1.90523 | SlogP: -9.8798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138026 | Sterimol/B1: 2.62469 | Sterimol/B2: 3.03406 | Sterimol/B3: 5.98861 | |||
| Sterimol/B4: 8.84454 | Sterimol/L: 16.7151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.705 | Positive charged surface: 640.468 | Negative charged surface: 58.2367 | Volume: 432 | |||
| Hydrophobic surface: 287.637 | Hydrophilic surface: 411.068 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 5 | |||
| Chiral centers: 14 | ||||||
| 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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