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| SMILES: | OC12C(CC3C(C1=O)=C(O)c1c(C3)c(N(C)C)ccc1O)C([NH+](C)C)C(=O)/ C(=C(\O)/N)/C2=O |
| InChI: | InChI=1/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,32-33H,7-8,24H2,1-4H3/p+1/b22-16-/t9-,11-,17+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.3963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.491 g/mol | logS: -2.23134 | SlogP: -1.38713 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.114405 | Sterimol/B1: 2.24497 | Sterimol/B2: 3.8472 | Sterimol/B3: 5.9612 | |||
| Sterimol/B4: 7.23063 | Sterimol/L: 15.9324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.38 | Positive charged surface: 502.36 | Negative charged surface: 158.019 | Volume: 412.875 | |||
| Hydrophobic surface: 388.43 | Hydrophilic surface: 271.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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