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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C21H20ClN3O4/c1-25-17-8-7-15(22)10-14(17)11-18(25)21(29)24-16(20(28)23-12-19(26)27)9-13-5-3-2-4-6-13/h2-8,10-11,16H,9,12H2,1H3,(H,23,28)(H,24,29)(H,26,27)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.3333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.853 g/mol | logS: -4.86036 | SlogP: 1.39807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.081836 | Sterimol/B1: 2.52748 | Sterimol/B2: 5.39743 | Sterimol/B3: 5.49004 | |||
| Sterimol/B4: 7.0314 | Sterimol/L: 18.1742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.506 | Positive charged surface: 340.206 | Negative charged surface: 314.576 | Volume: 374.375 | |||
| Hydrophobic surface: 500.915 | Hydrophilic surface: 159.591 | |||||
| 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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