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| SMILES: | Clc1c2c(c(O)c3c(CC4C(O)(C(O)=C(C(=O)N)C(=O)C4[NH+](C)C)C3=O) c2C)c(O)cc1 |
| InChI: | InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-27,30,32H,6H2,1-3H3,(H2,24,31)/p+1/t9-,16+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.13 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.878 g/mol | logS: -4.93138 | SlogP: -0.30791 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0909756 | Sterimol/B1: 2.39904 | Sterimol/B2: 4.08542 | Sterimol/B3: 4.2459 | |||
| Sterimol/B4: 8.07411 | Sterimol/L: 15.2746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.751 | Positive charged surface: 377.996 | Negative charged surface: 238.427 | Volume: 387.5 | |||
| Hydrophobic surface: 339.688 | Hydrophilic surface: 288.063 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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