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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)C(O)C)C(=O)NC(C(=O)[O-])CO |
| InChI: | InChI=1/C16H23N3O7/c1-8(21)13(17)15(24)18-11(6-9-2-4-10(22)5-3-9)14(23)19-12(7-20)16(25)26/h2-5,8,11-13,20-22H,6-7,17H2,1H3,(H,18,24)(H,19,23)(H,25,26)/p-1/t8-,11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.6065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.366 g/mol | logS: -1.27288 | SlogP: -3.64543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138573 | Sterimol/B1: 2.09464 | Sterimol/B2: 3.07564 | Sterimol/B3: 4.49393 | |||
| Sterimol/B4: 10.9508 | Sterimol/L: 15.1284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.606 | Positive charged surface: 346.871 | Negative charged surface: 251.735 | Volume: 329.75 | |||
| Hydrophobic surface: 305.433 | Hydrophilic surface: 293.173 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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