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| SMILES: | O=C(Nc1cc([N+](=O)[O-])ccc1C)CC([NH2+]CCCCCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C17H26N4O5/c1-12-6-7-13(21(25)26)10-14(12)20-16(22)11-15(17(23)24)19-9-5-3-2-4-8-18/h6-7,10,15,19H,2-5,8-9,11,18H2,1H3,(H,20,22)(H,23,24)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.2369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.426 g/mol | logS: -2.89248 | SlogP: -1.28398 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0284434 | Sterimol/B1: 2.36755 | Sterimol/B2: 3.33327 | Sterimol/B3: 7.07839 | |||
| Sterimol/B4: 7.17751 | Sterimol/L: 18.734 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.82 | Positive charged surface: 438.817 | Negative charged surface: 237.003 | Volume: 352.25 | |||
| Hydrophobic surface: 399.76 | Hydrophilic surface: 276.06 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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