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| SMILES: | OC(C#Cc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])(C)C |
| InChI: | InChI=1/C23H22N2O4/c1-23(2,29)12-11-15-7-3-4-9-18(15)21(26)25-20(22(27)28)13-16-14-24-19-10-6-5-8-17(16)19/h3-10,14,20,24,29H,13H2,1-2H3,(H,25,26)(H,27,28)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.4722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.431 g/mol | logS: -5.26025 | SlogP: 1.38128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.272132 | Sterimol/B1: 3.46804 | Sterimol/B2: 4.99943 | Sterimol/B3: 6.41886 | |||
| Sterimol/B4: 8.62588 | Sterimol/L: 14.9504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.068 | Positive charged surface: 383.596 | Negative charged surface: 273.842 | Volume: 378.75 | |||
| Hydrophobic surface: 448.149 | Hydrophilic surface: 212.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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