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| SMILES: | O1C(C)C(O)C(O)C(O)C1NC(=O)CCCCC[NH3+] |
| InChI: | InChI=1/C12H24N2O5/c1-7-9(16)10(17)11(18)12(19-7)14-8(15)5-3-2-4-6-13/h7,9-12,16-18H,2-6,13H2,1H3,(H,14,15)/p+1/t7-,9+,10-,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=30.3922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.341 g/mol | logS: 0.19089 | SlogP: -2.2676 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.037945 | Sterimol/B1: 2.49898 | Sterimol/B2: 2.55848 | Sterimol/B3: 3.64076 | |||
| Sterimol/B4: 6.26556 | Sterimol/L: 18.0055 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.386 | Positive charged surface: 437.703 | Negative charged surface: 104.683 | Volume: 267 | |||
| Hydrophobic surface: 275 | Hydrophilic surface: 267.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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