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| SMILES: | O=C(Nc1ccc(cc1)C(=O)NCc1ccccc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H24N2O4/c25-20(23-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(27)28/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=31.9716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -4.85307 | SlogP: 2.3778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0518925 | Sterimol/B1: 2.37218 | Sterimol/B2: 3.53779 | Sterimol/B3: 4.46963 | |||
| Sterimol/B4: 7.37544 | Sterimol/L: 19.4165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.686 | Positive charged surface: 402.071 | Negative charged surface: 257.615 | Volume: 366.875 | |||
| Hydrophobic surface: 519.458 | Hydrophilic surface: 140.228 | |||||
| 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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