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| SMILES: | O=C1NC(=O)C2C1C1\C(\C2C=C1C(O)(c1ccccc1)c1ncccc1)=C(\c1ccccc 1)/c1ncccc1 |
| InChI: | InChI=1/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+/t22-,28+,29+,30+,33-/m1/s1 |
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Potential Energy Epot(MMFF94)=161.475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.581 g/mol | logS: -5.32189 | SlogP: 4.41819 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.296371 | Sterimol/B1: 3.01069 | Sterimol/B2: 3.1077 | Sterimol/B3: 6.85971 | |||
| Sterimol/B4: 9.35044 | Sterimol/L: 15.9862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.859 | Positive charged surface: 423.668 | Negative charged surface: 283.191 | Volume: 481.75 | |||
| Hydrophobic surface: 574.857 | Hydrophilic surface: 132.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.