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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC(CCC([NH3+])C(=O)[O-])C[NH3+] |
| InChI: | InChI=1/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/p+1/t5-,6+,7-,8+,9+,10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.0361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.338 g/mol | logS: 0.911 | SlogP: -6.446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109017 | Sterimol/B1: 3.0608 | Sterimol/B2: 3.81163 | Sterimol/B3: 4.03963 | |||
| Sterimol/B4: 6.24428 | Sterimol/L: 13.4498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.517 | Positive charged surface: 409.476 | Negative charged surface: 123.04 | Volume: 283 | |||
| Hydrophobic surface: 207.356 | Hydrophilic surface: 325.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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