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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C21H24N2O4/c1-14(2)18(21(26)27)23-20(25)17(13-15-9-5-3-6-10-15)22-19(24)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.2409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.425 g/mol | logS: -4.51999 | SlogP: 0.91837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112338 | Sterimol/B1: 2.3081 | Sterimol/B2: 4.86576 | Sterimol/B3: 6.43171 | |||
| Sterimol/B4: 7.27097 | Sterimol/L: 15.7291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.075 | Positive charged surface: 352.293 | Negative charged surface: 279.781 | Volume: 365.25 | |||
| Hydrophobic surface: 464.467 | Hydrophilic surface: 167.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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