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| SMILES: | O1C(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(=O)[O-])C(O)C(O)C1N1C=CC( =O)NC1=O |
| InChI: | InChI=1/C16H23N5O12/c17-6(8(24)4(22)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-2-1-5(23)19-16(21)31/h1-2,4,6-11,13,22,24-26H,3,17H2,(H2,18,30)(H,20,27)(H,28,29)(H,19,23,31)/p-1/t4-,6-,7+,8-,9+,10-,11+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.0331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.375 g/mol | logS: -0.14471 | SlogP: -7.1223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125833 | Sterimol/B1: 3.25769 | Sterimol/B2: 4.09647 | Sterimol/B3: 5.41209 | |||
| Sterimol/B4: 8.91124 | Sterimol/L: 15.4584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.097 | Positive charged surface: 387.77 | Negative charged surface: 265.327 | Volume: 377.625 | |||
| Hydrophobic surface: 174.005 | Hydrophilic surface: 479.092 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| 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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