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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1[N+](=O)[O-])C(=O) [O-] |
| InChI: | InChI=1/C17H22N2O11/c1-8(21)18-13-10(22)6-17(16(25)26,30-15(13)14(24)11(23)7-20)29-12-5-3-2-4-9(12)19(27)28/h2-5,10-11,13-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)/p-1/t10-,11-,13-,14-,15+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=121.773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.358 g/mol | logS: -2.40076 | SlogP: -3.2116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215249 | Sterimol/B1: 4.48139 | Sterimol/B2: 4.89579 | Sterimol/B3: 5.58215 | |||
| Sterimol/B4: 6.30998 | Sterimol/L: 15.148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.182 | Positive charged surface: 295.957 | Negative charged surface: 304.225 | Volume: 352.5 | |||
| Hydrophobic surface: 307.028 | Hydrophilic surface: 293.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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