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| SMILES: | O1C(CO)C(O)C(O)C1N1C(=CC(=O)NC1=O)C(=O)[O-] |
| InChI: | InChI=1/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/p-1/t4-,6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=12.4459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.204 g/mol | logS: -0.42674 | SlogP: -4.389 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0898911 | Sterimol/B1: 2.99807 | Sterimol/B2: 3.07577 | Sterimol/B3: 4.50311 | |||
| Sterimol/B4: 4.58257 | Sterimol/L: 11.6812 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 411.367 | Positive charged surface: 223.942 | Negative charged surface: 187.424 | Volume: 218.25 | |||
| Hydrophobic surface: 133.445 | Hydrophilic surface: 277.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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