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| SMILES: | O=C(NC(C(=O)NC(C(=O)[O-])C)C)C(NC(=O)CCC[NH3+])CCCC[NH3+] |
| InChI: | InChI=1/C16H31N5O5/c1-10(14(23)20-11(2)16(25)26)19-15(24)12(6-3-4-8-17)21-13(22)7-5-9-18/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p+1/t10-,11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=42.6831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.462 g/mol | logS: -1.0419 | SlogP: -4.3352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0681022 | Sterimol/B1: 2.25366 | Sterimol/B2: 6.26828 | Sterimol/B3: 6.2713 | |||
| Sterimol/B4: 7.0784 | Sterimol/L: 19.8868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.615 | Positive charged surface: 552.154 | Negative charged surface: 172.461 | Volume: 369.5 | |||
| Hydrophobic surface: 342.978 | Hydrophilic surface: 381.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| 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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