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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1NC(=O)CCCCC[NH3+] |
| 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)/p+1/t9-,11+,12+,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=23.6637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.393 g/mol | logS: 0.33817 | SlogP: -3.1514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655981 | Sterimol/B1: 2.21538 | Sterimol/B2: 2.44904 | Sterimol/B3: 5.37865 | |||
| Sterimol/B4: 9.00683 | Sterimol/L: 17.5914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.147 | Positive charged surface: 476.228 | Negative charged surface: 138.919 | Volume: 316.125 | |||
| Hydrophobic surface: 356.077 | Hydrophilic surface: 259.07 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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