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| SMILES: | O(CC(C)C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C24H28N2O5/c1-17(2)16-31-20-12-10-19(11-13-20)23(29)26-21(15-18-7-4-3-5-8-18)24(30)25-14-6-9-22(27)28/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/p-1/b21-15+ |
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Potential Energy Epot(MMFF94)=77.1181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.489 g/mol | logS: -5.16396 | SlogP: 2.1386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538269 | Sterimol/B1: 3.26353 | Sterimol/B2: 4.80997 | Sterimol/B3: 5.59497 | |||
| Sterimol/B4: 8.20284 | Sterimol/L: 20.2169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.791 | Positive charged surface: 482.441 | Negative charged surface: 296.35 | Volume: 419.5 | |||
| Hydrophobic surface: 580.178 | Hydrophilic surface: 198.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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