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| SMILES: | O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1) Cc1ccccc1 |
| InChI: | InChI=1/C30H30N4O5/c35-28(26(17-25-18-31-21-32-25)34-30(37)39-20-24-14-8-3-9-15-24)33-27(16-22-10-4-1-5-11-22)29(36)38-19-23-12-6-2-7-13-23/h1-15,18,21,26-27H,16-17,19-20H2,(H,31,32)(H,33,35)(H,34,37)/p+1/t26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.4691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.601 g/mol | logS: -6.34796 | SlogP: 3.66994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698298 | Sterimol/B1: 2.25646 | Sterimol/B2: 3.46917 | Sterimol/B3: 5.80528 | |||
| Sterimol/B4: 11.9937 | Sterimol/L: 22.1026 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 890.502 | Positive charged surface: 590.725 | Negative charged surface: 299.777 | Volume: 513.25 | |||
| Hydrophobic surface: 710.829 | Hydrophilic surface: 179.673 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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