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| SMILES: | O(Cc1ccccc1)C(=O)NCC(C(O)C(=O)NCCC(=O)[O-])(C)C |
| InChI: | InChI=1/C17H24N2O6/c1-17(2,14(22)15(23)18-9-8-13(20)21)11-19-16(24)25-10-12-6-4-3-5-7-12/h3-7,14,22H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,20,21)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=11.7513 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.379 g/mol | logS: -2.32138 | SlogP: -0.1775 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0618786 | Sterimol/B1: 2.13534 | Sterimol/B2: 3.15378 | Sterimol/B3: 4.29878 | |||
| Sterimol/B4: 9.33798 | Sterimol/L: 17.3193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.016 | Positive charged surface: 365.908 | Negative charged surface: 253.108 | Volume: 332.875 | |||
| Hydrophobic surface: 371.155 | Hydrophilic surface: 247.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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