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| SMILES: | O1C(CO)C(O)C(O)C(N)C1OC1C(O)C(O)C(N)CC1N |
| InChI: | InChI=1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6+,7+,8+,9-,10-,11+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.103 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.346 g/mol | logS: 1.68262 | SlogP: -5.082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.19049 | Sterimol/B1: 2.90628 | Sterimol/B2: 4.06377 | Sterimol/B3: 5.3708 | |||
| Sterimol/B4: 5.48266 | Sterimol/L: 13.1864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.503 | Positive charged surface: 422.342 | Negative charged surface: 100.161 | Volume: 282.25 | |||
| Hydrophobic surface: 186.526 | Hydrophilic surface: 335.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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Ions/Tautomers related molecules
