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| SMILES: | O1C(C(O)CO)C(O)C(O)C1Nc1cc(NC(=O)C)ccc1NC(=O)C |
| InChI: | InChI=1/C16H23N3O7/c1-7(21)17-9-3-4-10(18-8(2)22)11(5-9)19-16-14(25)13(24)15(26-16)12(23)6-20/h3-5,12-16,19-20,23-25H,6H2,1-2H3,(H,17,21)(H,18,22)/t12-,13+,14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=157.713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.374 g/mol | logS: -0.96229 | SlogP: -1.1848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129938 | Sterimol/B1: 2.01852 | Sterimol/B2: 4.1045 | Sterimol/B3: 4.58216 | |||
| Sterimol/B4: 11.9751 | Sterimol/L: 13.1387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.742 | Positive charged surface: 442.327 | Negative charged surface: 189.415 | Volume: 327.25 | |||
| Hydrophobic surface: 378.622 | Hydrophilic surface: 253.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.