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| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(=O)C(C( =O)N)=C2O |
| InChI: | InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,28-29,31-32H,7H2,1-3H3,(H2,23,30)/p+1/t9-,10+,15-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.9573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.448 g/mol | logS: -2.56702 | SlogP: -1.32 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.148322 | Sterimol/B1: 2.70434 | Sterimol/B2: 4.53808 | Sterimol/B3: 5.74168 | |||
| Sterimol/B4: 5.81054 | Sterimol/L: 15.2904 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.251 | Positive charged surface: 404.591 | Negative charged surface: 207.66 | Volume: 388.5 | |||
| Hydrophobic surface: 281.883 | Hydrophilic surface: 330.368 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| 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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