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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H28N2O5/c1-5-13(4)16(17(22)20-15(12(2)3)18(23)24)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)=42.0493 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: 0.107381 | Sterimol/B1: 2.52306 | Sterimol/B2: 3.90325 | Sterimol/B3: 5.0593 | |||
| Sterimol/B4: 8.46693 | Sterimol/L: 17.7867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.514 | Positive charged surface: 401.56 | Negative charged surface: 257.954 | Volume: 364 | |||
| Hydrophobic surface: 447.355 | Hydrophilic surface: 212.159 | |||||
| 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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