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| SMILES: | O=C([O-])c1cc(NC(=O)CCC(=O)[O-])cc(NC(=O)CCC(=O)[O-])c1 |
| InChI: | InChI=1/C15H16N2O8/c18-11(1-3-13(20)21)16-9-5-8(15(24)25)6-10(7-9)17-12(19)2-4-14(22)23/h5-7H,1-4H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/p-3 |
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Potential Energy Epot(MMFF94)=32.5952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.275 g/mol | logS: -2.05917 | SlogP: -3.0127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00796119 | Sterimol/B1: 2.37321 | Sterimol/B2: 2.37399 | Sterimol/B3: 4.62841 | |||
| Sterimol/B4: 6.763 | Sterimol/L: 20.2461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.925 | Positive charged surface: 281.666 | Negative charged surface: 309.258 | Volume: 296.125 | |||
| Hydrophobic surface: 215.389 | Hydrophilic surface: 375.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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