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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1ccc(N)cc1OC |
| InChI: | InChI=1/C13H17NO8/c1-20-7-4-5(14)2-3-6(7)21-13-10(17)8(15)9(16)11(22-13)12(18)19/h2-4,8-11,13,15-17H,14H2,1H3,(H,18,19)/p-1/t8-,9-,10+,11-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.6854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.27 g/mol | logS: -1.0274 | SlogP: -2.7863 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0397017 | Sterimol/B1: 2.44164 | Sterimol/B2: 2.52955 | Sterimol/B3: 3.56312 | |||
| Sterimol/B4: 7.87139 | Sterimol/L: 13.8715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.476 | Positive charged surface: 335.26 | Negative charged surface: 175.216 | Volume: 262.875 | |||
| Hydrophobic surface: 247.829 | Hydrophilic surface: 262.647 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| 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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