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| SMILES: | Oc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1c2c([nH]c1)cccc2)C (=O)[O-] |
| InChI: | InChI=1/C27H23N3O5/c31-24-13-7-4-10-18(24)14-22(29-25(32)17-8-2-1-3-9-17)26(33)30-23(27(34)35)15-19-16-28-21-12-6-5-11-20(19)21/h1-14,16,23,28,31H,15H2,(H,29,32)(H,30,33)(H,34,35)/p-1/b22-14-/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.489 g/mol | logS: -6.05646 | SlogP: 2.12177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168544 | Sterimol/B1: 2.49308 | Sterimol/B2: 3.423 | Sterimol/B3: 5.64568 | |||
| Sterimol/B4: 12.4629 | Sterimol/L: 14.7578 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.164 | Positive charged surface: 393.95 | Negative charged surface: 328.489 | Volume: 438.625 | |||
| Hydrophobic surface: 523.024 | Hydrophilic surface: 202.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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