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| SMILES: | O1C2N(C(=O)C2(OC)NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(C(=O)[O-])= C(C1)C |
| InChI: | InChI=1/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/p-2/t11-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.318 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.331 g/mol | logS: -2.79222 | SlogP: -3.093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.20475 | Sterimol/B1: 2.8095 | Sterimol/B2: 3.7364 | Sterimol/B3: 5.05002 | |||
| Sterimol/B4: 9.63977 | Sterimol/L: 13.3641 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.046 | Positive charged surface: 302.736 | Negative charged surface: 271.441 | Volume: 339.125 | |||
| Hydrophobic surface: 321.095 | Hydrophilic surface: 269.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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