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| SMILES: | O=C(NC(C(=O)NC(CC(=O)[O-])C=O)C)C(NC(=O)C)C(C)C |
| InChI: | InChI=1/C14H23N3O6/c1-7(2)12(16-9(4)19)14(23)15-8(3)13(22)17-10(6-18)5-11(20)21/h6-8,10,12H,5H2,1-4H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)/p-1/t8-,10-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.4977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.345 g/mol | logS: -1.34433 | SlogP: -2.5245 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0894101 | Sterimol/B1: 2.57145 | Sterimol/B2: 2.82589 | Sterimol/B3: 5.61937 | |||
| Sterimol/B4: 6.65906 | Sterimol/L: 16.3767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.228 | Positive charged surface: 351.628 | Negative charged surface: 243.6 | Volume: 305.875 | |||
| Hydrophobic surface: 306.598 | Hydrophilic surface: 288.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 1 | ||||
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