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| SMILES: | O1C(C(NC(=O)C(N)C(C(C)c2[nH+]cc([O-])cc2)C)C(=O)[O-])C(O)C(O )C1N1C=CC(O)=CC1=O |
| InChI: | InChI=1/C22H28N4O9/c1-9(13-4-3-12(28)8-24-13)10(2)15(23)20(32)25-16(22(33)34)19-17(30)18(31)21(35-19)26-6-5-11(27)7-14(26)29/h3-10,15-19,21,27-28,30-31H,23H2,1-2H3,(H,25,32)(H,33,34)/p-1/t9-,10+,15+,16+,17-,18+,19-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.477 g/mol | logS: -1.34935 | SlogP: -2.8094 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101372 | Sterimol/B1: 2.00822 | Sterimol/B2: 3.79002 | Sterimol/B3: 6.39686 | |||
| Sterimol/B4: 7.97593 | Sterimol/L: 20.0696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.41 | Positive charged surface: 401.833 | Negative charged surface: 312.577 | Volume: 431.125 | |||
| Hydrophobic surface: 342.551 | Hydrophilic surface: 371.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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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