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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])C(O)C)C(=O)NC(CCCC[NH3+])C(=O)[ O-] |
| InChI: | InChI=1/C19H30N4O6/c1-11(24)16(21)18(27)23-15(10-12-5-7-13(25)8-6-12)17(26)22-14(19(28)29)4-2-3-9-20/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,26)(H,23,27)(H,28,29)/p+1/t11-,14-,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.5834 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.479 g/mol | logS: -1.72331 | SlogP: -3.94233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154738 | Sterimol/B1: 2.1348 | Sterimol/B2: 2.23029 | Sterimol/B3: 7.67255 | |||
| Sterimol/B4: 10.659 | Sterimol/L: 17.1039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.669 | Positive charged surface: 504.997 | Negative charged surface: 206.672 | Volume: 393.75 | |||
| Hydrophobic surface: 369.567 | Hydrophilic surface: 342.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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