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| SMILES: | Clc1c2c(C(=O)C=3C(CC4C(O)(C(=O)\C(=C(/O)\N)\C(=O)C4[NH+](C)C )C=3O)C2O)c(O)cc1 |
| InChI: | InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,29,31-32H,5,23H2,1-2H3/p+1/b20-13+/t6-,7-,14+,15-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.2371 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.866 g/mol | logS: -2.77421 | SlogP: -1.0567 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.194684 | Sterimol/B1: 2.11999 | Sterimol/B2: 4.43045 | Sterimol/B3: 5.74048 | |||
| Sterimol/B4: 6.62319 | Sterimol/L: 15.6274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.855 | Positive charged surface: 368.845 | Negative charged surface: 221.01 | Volume: 384.875 | |||
| Hydrophobic surface: 308.454 | Hydrophilic surface: 281.401 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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