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| SMILES: | O=C(NC(C(=O)[O-])C)C(NC(=O)C)CCCCNC(=O)C |
| InChI: | InChI=1/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/p-1/t8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.09 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.335 g/mol | logS: -1.31178 | SlogP: -1.9479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0453949 | Sterimol/B1: 3.27876 | Sterimol/B2: 3.46272 | Sterimol/B3: 4.69917 | |||
| Sterimol/B4: 7.44092 | Sterimol/L: 17.5521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.503 | Positive charged surface: 377.061 | Negative charged surface: 212.442 | Volume: 288.125 | |||
| Hydrophobic surface: 353.334 | Hydrophilic surface: 236.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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