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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C19H28N2O5/c1-5-13(4)16(18(23)24)20-17(22)15(12(2)3)21-19(25)26-11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,5,11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t13-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.2992 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.434 g/mol | logS: -4.01341 | SlogP: 1.4846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0790718 | Sterimol/B1: 1.99761 | Sterimol/B2: 3.26186 | Sterimol/B3: 4.33054 | |||
| Sterimol/B4: 9.88378 | Sterimol/L: 17.3207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.419 | Positive charged surface: 413.071 | Negative charged surface: 261.348 | Volume: 364.375 | |||
| Hydrophobic surface: 460.584 | Hydrophilic surface: 213.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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