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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)C(=O)N)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O- ])C(=O)[O-])N |
| InChI: | InChI=1/C20H24N8O7/c21-19-26-15-14(17(32)27-19)28(20(22)35)11(8-24-15)7-23-10-3-1-9(2-4-10)16(31)25-12(18(33)34)5-6-13(29)30/h1-4,11-12,23H,5-8H2,(H2,22,35)(H,25,31)(H,29,30)(H,33,34)(H4,21,24,26,27,32)/p-2/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.2283 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.445 g/mol | logS: -3.29689 | SlogP: -4.557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0903972 | Sterimol/B1: 2.48231 | Sterimol/B2: 4.35878 | Sterimol/B3: 6.23447 | |||
| Sterimol/B4: 6.69783 | Sterimol/L: 18.6648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.953 | Positive charged surface: 444.222 | Negative charged surface: 299.731 | Volume: 413.75 | |||
| Hydrophobic surface: 254.302 | Hydrophilic surface: 489.651 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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