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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1NC(=O)CCCCCN |
| InChI: | InChI=1/C14H27N3O6/c1-8(19)16-11-13(22)12(21)9(7-18)23-14(11)17-10(20)5-3-2-4-6-15/h9,11-14,18,21-22H,2-7,15H2,1H3,(H,16,19)(H,17,20)/t9-,11-,12+,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.517 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.385 g/mol | logS: 0.31378 | SlogP: -2.4346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.042972 | Sterimol/B1: 2.13756 | Sterimol/B2: 3.02758 | Sterimol/B3: 3.34025 | |||
| Sterimol/B4: 10.5134 | Sterimol/L: 17.4226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.572 | Positive charged surface: 471.508 | Negative charged surface: 142.064 | Volume: 314 | |||
| Hydrophobic surface: 336.885 | Hydrophilic surface: 276.687 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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
