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| SMILES: | O1C(C#C)(CO)C(O)C([O-])C1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C12H13N2O6/c1-3-12(5-15)8(17)7(16)10(20-12)14-4-6(2)9(18)13-11(14)19/h1,4,7-8,10,15,17H,5H2,2H3,(H,13,18,19)/q-1/t7-,8+,10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=22.7151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.244 g/mol | logS: -0.87877 | SlogP: -1.67739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10354 | Sterimol/B1: 3.43086 | Sterimol/B2: 3.75587 | Sterimol/B3: 3.96084 | |||
| Sterimol/B4: 5.32681 | Sterimol/L: 13.53 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.573 | Positive charged surface: 240.23 | Negative charged surface: 222.343 | Volume: 238.75 | |||
| Hydrophobic surface: 264.06 | Hydrophilic surface: 198.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | 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: 1 | ||||
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