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| SMILES: | O=C(Nc1cc(ccc1NCc1ccccc1)C(=O)[O-])C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C22H22N2O5/c25-20(16-8-4-5-9-17(16)22(28)29)24-19-12-15(21(26)27)10-11-18(19)23-13-14-6-2-1-3-7-14/h1-7,10-12,16-17,23H,8-9,13H2,(H,24,25)(H,26,27)(H,28,29)/p-2/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.8546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.411 g/mol | logS: -3.56893 | SlogP: 1.1994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603086 | Sterimol/B1: 2.51469 | Sterimol/B2: 3.08538 | Sterimol/B3: 3.51973 | |||
| Sterimol/B4: 12.1867 | Sterimol/L: 14.6814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.716 | Positive charged surface: 337.515 | Negative charged surface: 280.201 | Volume: 364.5 | |||
| Hydrophobic surface: 430.338 | Hydrophilic surface: 187.378 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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