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| SMILES: | Clc1c2c(C(=O)C3C(C2=C)C(O)C2C(O)(C(=O)C(C(=O)N)=C(O)C2[NH+]( C)C)C3=O)c(O)cc1 |
| InChI: | InChI=1/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,12,14-15,17,26,28-29,33H,1H2,2-3H3,(H2,24,32)/p+1/t10-,12+,14-,15+,17+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.4074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.877 g/mol | logS: -3.48994 | SlogP: -1.8284 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.195981 | Sterimol/B1: 1.9743 | Sterimol/B2: 4.39915 | Sterimol/B3: 5.37379 | |||
| Sterimol/B4: 9.41899 | Sterimol/L: 15.5932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.002 | Positive charged surface: 373.257 | Negative charged surface: 259.744 | Volume: 397.75 | |||
| Hydrophobic surface: 297.11 | Hydrophilic surface: 335.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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