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| SMILES: | O=C(NC(CC#C)C(=O)[O-])C(NC(=O)C([NH3+])CCC(=O)[O-])C |
| InChI: | InChI=1/C13H19N3O6/c1-3-4-9(13(21)22)16-11(19)7(2)15-12(20)8(14)5-6-10(17)18/h1,7-9H,4-6,14H2,2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/p-1/t7-,8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.7059 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.302 g/mol | logS: -1.3267 | SlogP: -5.11029 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0987978 | Sterimol/B1: 2.21428 | Sterimol/B2: 4.46863 | Sterimol/B3: 4.96281 | |||
| Sterimol/B4: 7.79969 | Sterimol/L: 15.2387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.924 | Positive charged surface: 302.893 | Negative charged surface: 265.032 | Volume: 284.75 | |||
| Hydrophobic surface: 246.249 | Hydrophilic surface: 321.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 0 | ||||
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