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| SMILES: | OC(C(NC(=O)C(N)C(O)C)C(=O)NC(C(O)C)C(=O)[O-])C |
| InChI: | InChI=1/C12H23N3O7/c1-4(16)7(13)10(19)14-8(5(2)17)11(20)15-9(6(3)18)12(21)22/h4-9,16-18H,13H2,1-3H3,(H,14,19)(H,15,20)(H,21,22)/p-1/t4-,5+,6+,7-,8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.7635 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.322 g/mol | logS: -0.25734 | SlogP: -4.8244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104557 | Sterimol/B1: 3.54886 | Sterimol/B2: 3.62431 | Sterimol/B3: 3.79548 | |||
| Sterimol/B4: 7.5017 | Sterimol/L: 15.6208 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.927 | Positive charged surface: 332.549 | Negative charged surface: 214.379 | Volume: 287.25 | |||
| Hydrophobic surface: 227.079 | Hydrophilic surface: 319.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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