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| SMILES: | O1C2C(C(CN3CC[NH+](CC3)CCOCCO)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C23H38N2O5/c1-16-4-3-5-17-14-19-20(21(27)23(16,17)2)18(22(28)30-19)15-25-8-6-24(7-9-25)10-12-29-13-11-26/h5,16,18-21,26-27H,3-4,6-15H2,1-2H3/p+1/t16-,18-,19+,20+,21-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.574 g/mol | logS: -1.71899 | SlogP: -0.5192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0880553 | Sterimol/B1: 2.35851 | Sterimol/B2: 3.46176 | Sterimol/B3: 4.52393 | |||
| Sterimol/B4: 9.51222 | Sterimol/L: 17.9551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.972 | Positive charged surface: 536.217 | Negative charged surface: 135.755 | Volume: 426.125 | |||
| Hydrophobic surface: 482.051 | Hydrophilic surface: 189.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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