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| SMILES: | OC(C#Cc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])(C)C |
| InChI: | InChI=1/C23H22N2O4/c1-23(2,29)12-11-15-7-9-16(10-8-15)21(26)25-20(22(27)28)13-17-14-24-19-6-4-3-5-18(17)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)=66.6837 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: 0.082888 | Sterimol/B1: 2.38061 | Sterimol/B2: 5.48855 | Sterimol/B3: 5.71235 | |||
| Sterimol/B4: 7.15058 | Sterimol/L: 17.6463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.206 | Positive charged surface: 390.709 | Negative charged surface: 292.596 | Volume: 377.875 | |||
| Hydrophobic surface: 453.047 | Hydrophilic surface: 233.159 | |||||
| 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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