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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C( =O)[O-] |
| InChI: | InChI=1/C28H27N3O5/c32-26(30-25(27(33)34)16-21-17-29-23-14-8-7-13-22(21)23)24(15-19-9-3-1-4-10-19)31-28(35)36-18-20-11-5-2-6-12-20/h1-14,17,24-25,29H,15-16,18H2,(H,30,32)(H,31,35)(H,33,34)/p-1/t24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.6138 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.532 g/mol | logS: -5.98533 | SlogP: 2.74914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0911376 | Sterimol/B1: 2.38597 | Sterimol/B2: 3.8898 | Sterimol/B3: 3.97926 | |||
| Sterimol/B4: 12.7596 | Sterimol/L: 15.6546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.086 | Positive charged surface: 457.553 | Negative charged surface: 350.209 | Volume: 466 | |||
| Hydrophobic surface: 629.936 | Hydrophilic surface: 180.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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