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| SMILES: | O1C2(OC(C(NC(=O)C)C(O)C2)C1C(O)CO)C(=O)[O-] |
| InChI: | InChI=1/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.248 g/mol | logS: -0.25983 | SlogP: -4.1609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144846 | Sterimol/B1: 2.85532 | Sterimol/B2: 3.19473 | Sterimol/B3: 4.97258 | |||
| Sterimol/B4: 6.42318 | Sterimol/L: 14.0365 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 467.87 | Positive charged surface: 286.952 | Negative charged surface: 180.918 | Volume: 239.5 | |||
| Hydrophobic surface: 212.699 | Hydrophilic surface: 255.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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