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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.889 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: 0.101383 | Sterimol/B1: 2.17588 | Sterimol/B2: 2.84792 | Sterimol/B3: 6.91972 | |||
| Sterimol/B4: 9.60296 | Sterimol/L: 20.1733 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.406 | Positive charged surface: 524.93 | Negative charged surface: 296.475 | Volume: 492 | |||
| Hydrophobic surface: 495.195 | Hydrophilic surface: 326.211 | |||||
| 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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