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| SMILES: | O1C(C)C([NH+](C)C)C(O)C(O)C1OC1CCC(OC1C)N1C=CC(=NC1=O)NC(=O) c1ccc([N+](=O)[O-])cc1 |
| InChI: | InChI=1/C25H33N5O9/c1-13-17(39-24-22(32)21(31)20(28(3)4)14(2)38-24)9-10-19(37-13)29-12-11-18(27-25(29)34)26-23(33)15-5-7-16(8-6-15)30(35)36/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,26,27,33,34)/p+1/t13-,14+,17-,19-,20-,21-,22-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.707 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.573 g/mol | logS: -4.36071 | SlogP: -0.4377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0901008 | Sterimol/B1: 2.11578 | Sterimol/B2: 2.29883 | Sterimol/B3: 6.24403 | |||
| Sterimol/B4: 10.2958 | Sterimol/L: 21.2276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.442 | Positive charged surface: 526.306 | Negative charged surface: 281.136 | Volume: 492.375 | |||
| Hydrophobic surface: 529.82 | Hydrophilic surface: 277.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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