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| SMILES: | O1C(C(O)C([O-])C[NH3+])C(NC(=O)C)C(O)CC1(OC)C(=O)[O-] |
| InChI: | InChI=1/C12H21N2O8/c1-5(15)14-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-13/h6-10,16,18H,3-4,13H2,1-2H3,(H,14,15)(H,19,20)/q-1/t6-,7+,8+,9+,10+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.2873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.306 g/mol | logS: 0.15052 | SlogP: -4.8646 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138757 | Sterimol/B1: 2.57215 | Sterimol/B2: 3.25592 | Sterimol/B3: 4.66321 | |||
| Sterimol/B4: 8.2783 | Sterimol/L: 12.8958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.583 | Positive charged surface: 353.83 | Negative charged surface: 156.753 | Volume: 273 | |||
| Hydrophobic surface: 272.17 | Hydrophilic surface: 238.413 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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