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| SMILES: | O=C(NC(CC(NC(=O)c1ccccc1)C(=O)[O-])CNC(=O)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C26H25N3O5/c30-23(18-10-4-1-5-11-18)27-17-21(28-24(31)19-12-6-2-7-13-19)16-22(26(33)34)29-25(32)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/p-1/t21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.003 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.494 g/mol | logS: -5.87001 | SlogP: 1.1536 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0947711 | Sterimol/B1: 3.68231 | Sterimol/B2: 4.10814 | Sterimol/B3: 4.85523 | |||
| Sterimol/B4: 9.63676 | Sterimol/L: 18.0193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.979 | Positive charged surface: 396.715 | Negative charged surface: 303.264 | Volume: 436.625 | |||
| Hydrophobic surface: 539.395 | Hydrophilic surface: 160.584 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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