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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C([NH3+])C)C1O |
| InChI: | InChI=1/C9H18N2O6/c1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9(5)16/h3-7,9,12-14,16H,2,10H2,1H3,(H,11,15)/p+1/t3-,4+,5+,6-,7+,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=50.6195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 251.259 g/mol | logS: 0.88066 | SlogP: -4.4671 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.075241 | Sterimol/B1: 2.3474 | Sterimol/B2: 3.25144 | Sterimol/B3: 4.12352 | |||
| Sterimol/B4: 5.17731 | Sterimol/L: 13.854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.444 | Positive charged surface: 339.568 | Negative charged surface: 108.876 | Volume: 219.375 | |||
| Hydrophobic surface: 189.015 | Hydrophilic surface: 259.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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