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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C[NH2+]CC=C)C(CC)C)C(C)C)C |
| InChI: | InChI=1/C17H31N3O4/c1-7-9-18-10-13(21)19-15(12(5)8-2)16(22)20-14(11(3)4)17(23)24-6/h7,11-12,14-15,18H,1,8-10H2,2-6H3,(H,19,21)(H,20,22)/p+1/t12-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.7884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.46 g/mol | logS: -2.55935 | SlogP: -0.4195 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0537313 | Sterimol/B1: 2.08455 | Sterimol/B2: 2.49799 | Sterimol/B3: 4.72525 | |||
| Sterimol/B4: 9.96714 | Sterimol/L: 19.2973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.236 | Positive charged surface: 492.432 | Negative charged surface: 183.804 | Volume: 361.75 | |||
| Hydrophobic surface: 437.794 | Hydrophilic surface: 238.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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