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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C)C)C)C(=O)[O-] |
| InChI: | InChI=1/C17H23N3O6/c1-9(18-11(3)21)15(23)19-10(2)16(24)20-14(17(25)26)8-12-4-6-13(22)7-5-12/h4-7,9-10,14,22H,8H2,1-3H3,(H,18,21)(H,19,23)(H,20,24)(H,25,26)/p-1/t9-,10-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.0944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.378 g/mol | logS: -2.49374 | SlogP: -1.80133 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0576481 | Sterimol/B1: 3.53083 | Sterimol/B2: 3.56921 | Sterimol/B3: 4.57809 | |||
| Sterimol/B4: 7.72915 | Sterimol/L: 16.4742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.158 | Positive charged surface: 373.019 | Negative charged surface: 276.139 | Volume: 338.625 | |||
| Hydrophobic surface: 374.265 | Hydrophilic surface: 274.893 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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