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| SMILES: | O=C(NC(C(=O)NC(C(=O)[O-])C)C)C(NC(=O)C)CC |
| InChI: | InChI=1/C12H21N3O5/c1-5-9(15-8(4)16)11(18)13-6(2)10(17)14-7(3)12(19)20/h6-7,9H,5H2,1-4H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)/p-1/t6-,7-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.9399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 286.308 g/mol | logS: -1.5553 | SlogP: -2.3396 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102643 | Sterimol/B1: 2.394 | Sterimol/B2: 2.53397 | Sterimol/B3: 5.33801 | |||
| Sterimol/B4: 5.96461 | Sterimol/L: 16.6566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.147 | Positive charged surface: 332.368 | Negative charged surface: 217.779 | Volume: 270.625 | |||
| Hydrophobic surface: 297.95 | Hydrophilic surface: 252.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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