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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)CC(=O)[O-])CNc1ccc(cc1)C(=O)NC(CCC(=O )[O-])C(=O)[O-])N |
| InChI: | InChI=1/C21H25N7O8/c22-21-26-17-16(19(34)27-21)28(9-15(31)32)12(8-24-17)7-23-11-3-1-10(2-4-11)18(33)25-13(20(35)36)5-6-14(29)30/h1-4,12-13,23H,5-9H2,(H,25,33)(H,29,30)(H,31,32)(H,35,36)(H4,22,24,26,27,34)/p-3/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=122.577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.448 g/mol | logS: -3.43728 | SlogP: -5.8858 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0852111 | Sterimol/B1: 2.49422 | Sterimol/B2: 4.92127 | Sterimol/B3: 6.50513 | |||
| Sterimol/B4: 6.63695 | Sterimol/L: 18.3856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.184 | Positive charged surface: 428.471 | Negative charged surface: 332.713 | Volume: 426.25 | |||
| Hydrophobic surface: 267.385 | Hydrophilic surface: 493.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 6 | 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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