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| SMILES: | O=C([O-])C1N(Cc2c(C1)cccc2)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C14H16N2O5/c1-8(12(17)18)15-14(21)16-7-10-5-3-2-4-9(10)6-11(16)13(19)20/h2-5,8,11H,6-7H2,1H3,(H,15,21)(H,17,18)(H,19,20)/p-2/t8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.5146 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.275 g/mol | logS: -2.2899 | SlogP: -1.72243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12907 | Sterimol/B1: 2.06007 | Sterimol/B2: 4.28294 | Sterimol/B3: 5.18101 | |||
| Sterimol/B4: 6.44769 | Sterimol/L: 14.2024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.45 | Positive charged surface: 254.507 | Negative charged surface: 241.943 | Volume: 257.125 | |||
| Hydrophobic surface: 290.165 | Hydrophilic surface: 206.285 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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