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| SMILES: | O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1) C(C)C |
| InChI: | InChI=1/C26H30N4O5/c1-18(2)23(25(32)34-15-19-9-5-3-6-10-19)30-24(31)22(13-21-14-27-17-28-21)29-26(33)35-16-20-11-7-4-8-12-20/h3-12,14,17-18,22-23H,13,15-16H2,1-2H3,(H,27,28)(H,29,33)(H,30,31)/p+1/t22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.397 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.557 g/mol | logS: -5.24934 | SlogP: 3.08327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068322 | Sterimol/B1: 2.77637 | Sterimol/B2: 5.34472 | Sterimol/B3: 6.22792 | |||
| Sterimol/B4: 7.86651 | Sterimol/L: 22.371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 837.525 | Positive charged surface: 567.442 | Negative charged surface: 270.083 | Volume: 471.75 | |||
| Hydrophobic surface: 598.172 | Hydrophilic surface: 239.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 0 | ||||
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