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| SMILES: | Clc1c2c(C(OC2(C)C2CC(=O)C3(O)C(C2)C(N(C)C)C(=O)/C(=C(/O)\N)/ C3=O)=O)c(O)cc1 |
| InChI: | InChI=1/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,30,32H,6-7,24H2,1-3H3/b19-14+/t8-,9-,16-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.885 g/mol | logS: -3.7488 | SlogP: 0.8794 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.152729 | Sterimol/B1: 2.1668 | Sterimol/B2: 4.10125 | Sterimol/B3: 7.28234 | |||
| Sterimol/B4: 7.3082 | Sterimol/L: 15.9304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.99 | Positive charged surface: 397.293 | Negative charged surface: 251.697 | Volume: 398 | |||
| Hydrophobic surface: 345.476 | Hydrophilic surface: 303.514 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | 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: 0 | Oprea's lead like rule: 0 | ||||
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