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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)N)C(=O)[O-])C |
| InChI: | InChI=1/C15H19N3O6/c1-9(13(20)18-11(14(21)22)7-12(16)19)17-15(23)24-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,16,19)(H,17,23)(H,18,20)(H,21,22)/p-1/t9-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=6.82871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.324 g/mol | logS: -2.52438 | SlogP: -1.3222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457922 | Sterimol/B1: 2.23954 | Sterimol/B2: 3.21008 | Sterimol/B3: 4.277 | |||
| Sterimol/B4: 8.12904 | Sterimol/L: 17.6172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.329 | Positive charged surface: 339.847 | Negative charged surface: 261.482 | Volume: 300.5 | |||
| Hydrophobic surface: 325.643 | Hydrophilic surface: 275.686 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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