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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C(NC(=O)C([NH3+])C)C(C)C)C1O |
| InChI: | InChI=1/C14H27N3O7/c1-5(2)8(16-12(21)6(3)15)13(22)17-9-11(20)10(19)7(4-18)24-14(9)23/h5-11,14,18-20,23H,4,15H2,1-3H3,(H,16,21)(H,17,22)/p+1/t6-,7+,8+,9-,10-,11+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.3773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.392 g/mol | logS: -0.02266 | SlogP: -4.3263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121496 | Sterimol/B1: 2.45617 | Sterimol/B2: 2.56563 | Sterimol/B3: 5.90532 | |||
| Sterimol/B4: 6.48942 | Sterimol/L: 16.1918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.424 | Positive charged surface: 420.792 | Negative charged surface: 150.632 | Volume: 322.625 | |||
| Hydrophobic surface: 267.393 | Hydrophilic surface: 304.031 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| 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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