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| SMILES: | OCC(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CCC(=O)[O-])C(CC)C |
| InChI: | InChI=1/C16H29N3O7/c1-3-9(2)12(8-20)19-16(26)11(5-7-14(23)24)18-15(25)10(17)4-6-13(21)22/h9-12,20H,3-8,17H2,1-2H3,(H,18,25)(H,19,26)(H,21,22)(H,23,24)/p-1/t9-,10-,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=28.5652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.414 g/mol | logS: -1.32604 | SlogP: -4.3349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124917 | Sterimol/B1: 2.44017 | Sterimol/B2: 4.53052 | Sterimol/B3: 6.83304 | |||
| Sterimol/B4: 8.70457 | Sterimol/L: 16.3007 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.345 | Positive charged surface: 409.719 | Negative charged surface: 240.627 | Volume: 352.5 | |||
| Hydrophobic surface: 283.324 | Hydrophilic surface: 367.021 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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