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| SMILES: | OC(=O)\C=C/C(=O)Nc1cccc(NC(=O)\C=C/C(=O)[O-])c1C(=O)[O-] |
| InChI: | InChI=1/C15H12N2O8/c18-10(4-6-12(20)21)16-8-2-1-3-9(14(8)15(24)25)17-11(19)5-7-13(22)23/h1-7H,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/p-2/b6-4-,7-5- |
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Potential Energy Epot(MMFF94)=8.50063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.251 g/mol | logS: -3.28268 | SlogP: -2.126 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0116063 | Sterimol/B1: 2.57126 | Sterimol/B2: 3.07715 | Sterimol/B3: 3.44697 | |||
| Sterimol/B4: 6.72064 | Sterimol/L: 19.1942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.35 | Positive charged surface: 238.299 | Negative charged surface: 317.052 | Volume: 281.875 | |||
| Hydrophobic surface: 231.633 | Hydrophilic surface: 323.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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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