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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C21H25N3O5/c1-14(25)18(24-21(28)29-13-16-10-6-3-7-11-16)20(27)23-17(19(22)26)12-15-8-4-2-5-9-15/h2-11,14,17-18,25H,12-13H2,1H3,(H2,22,26)(H,23,27)(H,24,28)/t14-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.9824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.447 g/mol | logS: -4.013 | SlogP: 1.14137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0495494 | Sterimol/B1: 2.48978 | Sterimol/B2: 2.76721 | Sterimol/B3: 4.59283 | |||
| Sterimol/B4: 8.71512 | Sterimol/L: 19.1308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.299 | Positive charged surface: 419.652 | Negative charged surface: 267.647 | Volume: 381.375 | |||
| Hydrophobic surface: 462.778 | Hydrophilic surface: 224.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.