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| SMILES: | O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C) CCC(=O)N |
| InChI: | InChI=1/C23H26N4O8/c1-15(25-23(31)35-14-16-5-3-2-4-6-16)21(29)26-19(11-12-20(24)28)22(30)34-13-17-7-9-18(10-8-17)27(32)33/h2-10,15,19H,11-14H2,1H3,(H2,24,28)(H,25,31)(H,26,29)/t15-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.2728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.481 g/mol | logS: -5.43616 | SlogP: 2.236 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625437 | Sterimol/B1: 2.11151 | Sterimol/B2: 5.44005 | Sterimol/B3: 5.74349 | |||
| Sterimol/B4: 7.06028 | Sterimol/L: 24.6139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.025 | Positive charged surface: 469.753 | Negative charged surface: 359.271 | Volume: 439 | |||
| Hydrophobic surface: 492.411 | Hydrophilic surface: 336.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.