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| SMILES: | O(C)c1cc(OC)ccc1C1[NH+](CCC2(O)C1CCCC2)CC(=O)NC1CCCCC1 |
| InChI: | InChI=1/C25H38N2O4/c1-30-19-11-12-20(22(16-19)31-2)24-21-10-6-7-13-25(21,29)14-15-27(24)17-23(28)26-18-8-4-3-5-9-18/h11-12,16,18,21,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/p+1/t21-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.0346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.597 g/mol | logS: -4.47018 | SlogP: 2.4992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157593 | Sterimol/B1: 2.01267 | Sterimol/B2: 2.54606 | Sterimol/B3: 8.00846 | |||
| Sterimol/B4: 11.0921 | Sterimol/L: 17.4993 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.528 | Positive charged surface: 622.869 | Negative charged surface: 111.659 | Volume: 444.875 | |||
| Hydrophobic surface: 656.46 | Hydrophilic surface: 78.068 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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