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| SMILES: | Oc1cc2CC(/[N+](/c2cc1O)=C/C=C/1\CC(N=C(C\1)C(=O)[O-])C(=O)[O -])C(=O)[O-] |
| InChI: | InChI=1/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-2,6-7,10,13H,3-5H2,(H4-,21,22,23,24,25,26,27,28)/p-2/b8-1+,20-2-/t10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=115.82 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.316 g/mol | logS: -2.49439 | SlogP: -3.48323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0545357 | Sterimol/B1: 2.97711 | Sterimol/B2: 4.23695 | Sterimol/B3: 5.42465 | |||
| Sterimol/B4: 6.18592 | Sterimol/L: 16.387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.276 | Positive charged surface: 289.243 | Negative charged surface: 307.032 | Volume: 322 | |||
| Hydrophobic surface: 225.779 | Hydrophilic surface: 370.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 1 | |||
| 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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