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| SMILES: | O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)CC[NH +]1CCOCC1)cccc2 |
| InChI: | InChI=1/C32H43N3O8/c1-38-26-19-22(20-27(39-2)30(26)40-3)29(31(36)33-23-9-5-4-6-10-23)35(14-13-34-15-17-41-18-16-34)32(37)28-21-42-24-11-7-8-12-25(24)43-28/h7-8,11-12,19-20,23,28-29H,4-6,9-10,13-18,21H2,1-3H3,(H,33,36)/p+1/t28-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=179.141 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 598.717 g/mol | logS: -5.42879 | SlogP: 1.8816 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.252066 | Sterimol/B1: 4.32337 | Sterimol/B2: 4.55582 | Sterimol/B3: 8.38365 | |||
| Sterimol/B4: 10.01 | Sterimol/L: 18.5334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 933.789 | Positive charged surface: 734.305 | Negative charged surface: 199.485 | Volume: 580.75 | |||
| Hydrophobic surface: 814.033 | Hydrophilic surface: 119.756 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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