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| SMILES: | O1C(C(O)C(O)CO)C(N)C(O)CC1(O)C(=O)[O-] |
| InChI: | InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.1836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.226 g/mol | logS: 0.9253 | SlogP: -5.3839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143132 | Sterimol/B1: 3.49236 | Sterimol/B2: 3.61644 | Sterimol/B3: 5.11791 | |||
| Sterimol/B4: 5.22035 | Sterimol/L: 12.2239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 437.281 | Positive charged surface: 276.433 | Negative charged surface: 160.848 | Volume: 216.25 | |||
| Hydrophobic surface: 122.118 | Hydrophilic surface: 315.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| 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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