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| SMILES: | Clc1c2c(C(=O)C=3C(C2=C)C(O)C2C(O)(C(=O)\C(=C(/O)\N)\C(=O)C2N (C)C)C=3O)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/h4-5,10,14-15,17,26,28,30,32-33H,1,24H2,2-3H3/b21-13+/t10-,14-,15-,17-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=228.027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.869 g/mol | logS: -3.4161 | SlogP: 0.2155 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.17895 | Sterimol/B1: 2.32569 | Sterimol/B2: 4.53995 | Sterimol/B3: 5.02039 | |||
| Sterimol/B4: 6.31714 | Sterimol/L: 15.9322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.711 | Positive charged surface: 381.891 | Negative charged surface: 209.82 | Volume: 383.125 | |||
| Hydrophobic surface: 301.112 | Hydrophilic surface: 290.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| 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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