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| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1OC1C(O)C(O)C([NH3+])CC1[NH3+] |
| 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/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.958 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.37 g/mol | logS: 1.75579 | SlogP: -7.2324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0877985 | Sterimol/B1: 2.92209 | Sterimol/B2: 3.8226 | Sterimol/B3: 3.87539 | |||
| Sterimol/B4: 6.41091 | Sterimol/L: 13.7466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.753 | Positive charged surface: 453.158 | Negative charged surface: 65.595 | Volume: 294 | |||
| Hydrophobic surface: 185.964 | Hydrophilic surface: 332.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 3 | |||
| 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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