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| SMILES: | O=C(Nc1ccccc1C(=O)Nc1cc(ccc1)C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C22H22N2O4/c1-14-7-6-8-15(13-14)23-21(26)18-11-4-5-12-19(18)24-20(25)16-9-2-3-10-17(16)22(27)28/h2-8,11-13,16-17H,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.7499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.42 g/mol | logS: -4.21863 | SlogP: 2.51812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0930614 | Sterimol/B1: 2.19186 | Sterimol/B2: 3.03144 | Sterimol/B3: 4.6161 | |||
| Sterimol/B4: 10.3073 | Sterimol/L: 15.2103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.191 | Positive charged surface: 352.354 | Negative charged surface: 260.837 | Volume: 358.5 | |||
| Hydrophobic surface: 494.312 | Hydrophilic surface: 118.879 | |||||
| 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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