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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/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/p+1/t9-,16-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.5071 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: 0.0688377 | Sterimol/B1: 2.77683 | Sterimol/B2: 2.94688 | Sterimol/B3: 4.73545 | |||
| Sterimol/B4: 7.46466 | Sterimol/L: 16.447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.636 | Positive charged surface: 378.491 | Negative charged surface: 240 | Volume: 392 | |||
| Hydrophobic surface: 335.63 | Hydrophilic surface: 293.006 | |||||
| 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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