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| SMILES: | O=C(NC(C(C)C)C(=O)[O-])C(NC(=O)C(NC(=O)CCC(=O)[O-])C)C |
| InChI: | InChI=1/C15H25N3O7/c1-7(2)12(15(24)25)18-14(23)9(4)17-13(22)8(3)16-10(19)5-6-11(20)21/h7-9,12H,5-6H2,1-4H3,(H,16,19)(H,17,22)(H,18,23)(H,20,21)(H,24,25)/p-2/t8-,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.5771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.363 g/mol | logS: -1.76984 | SlogP: -3.5834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0288573 | Sterimol/B1: 3.0316 | Sterimol/B2: 3.13402 | Sterimol/B3: 3.18282 | |||
| Sterimol/B4: 5.87585 | Sterimol/L: 20.4984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.777 | Positive charged surface: 367.392 | Negative charged surface: 267.385 | Volume: 328.625 | |||
| Hydrophobic surface: 291.973 | Hydrophilic surface: 342.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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