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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(O)C)C(=O)[ O-] |
| InChI: | InChI=1/C19H30N4O6/c1-11(24)16(19(28)29)23-18(27)15(4-2-3-9-20)22-17(26)14(21)10-12-5-7-13(25)8-6-12/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+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.4246 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: 0.0721495 | Sterimol/B1: 2.19814 | Sterimol/B2: 2.20947 | Sterimol/B3: 6.46222 | |||
| Sterimol/B4: 10.6912 | Sterimol/L: 18.288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.485 | Positive charged surface: 498.617 | Negative charged surface: 232.868 | Volume: 392.875 | |||
| Hydrophobic surface: 373.055 | Hydrophilic surface: 358.43 | |||||
| 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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