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| SMILES: | O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C(C)(C)C |
| InChI: | InChI=1/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.4837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.463 g/mol | logS: -6.00297 | SlogP: 2.32157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0869725 | Sterimol/B1: 3.00615 | Sterimol/B2: 4.87583 | Sterimol/B3: 5.47983 | |||
| Sterimol/B4: 6.48668 | Sterimol/L: 17.3085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.785 | Positive charged surface: 409.269 | Negative charged surface: 260.286 | Volume: 388.625 | |||
| Hydrophobic surface: 463.88 | Hydrophilic surface: 207.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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