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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C20H22N2O5/c1-14(21-20(26)27-13-16-10-6-3-7-11-16)18(23)22-17(19(24)25)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/p-1/t14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.8241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.397 g/mol | logS: -4.19327 | SlogP: 1.04507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0745929 | Sterimol/B1: 2.10529 | Sterimol/B2: 3.53065 | Sterimol/B3: 3.93214 | |||
| Sterimol/B4: 9.44295 | Sterimol/L: 17.4626 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.497 | Positive charged surface: 371.435 | Negative charged surface: 291.062 | Volume: 353.125 | |||
| Hydrophobic surface: 484.921 | Hydrophilic surface: 177.576 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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