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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)CO)C(=O)NCC(=O)N |
| InChI: | InChI=1/C16H22N4O6/c1-9(22)19-13(8-21)16(26)20-12(15(25)18-7-14(17)24)6-10-2-4-11(23)5-3-10/h2-5,12-13,21,23H,6-8H2,1H3,(H2,17,24)(H,18,25)(H,19,22)(H,20,26)/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.7744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.374 g/mol | logS: -1.65905 | SlogP: -2.48203 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119759 | Sterimol/B1: 2.48717 | Sterimol/B2: 2.54366 | Sterimol/B3: 5.47153 | |||
| Sterimol/B4: 10.6708 | Sterimol/L: 16.6921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.164 | Positive charged surface: 416.537 | Negative charged surface: 216.627 | Volume: 332.625 | |||
| Hydrophobic surface: 328.884 | Hydrophilic surface: 304.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.