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| SMILES: | Fc1ccccc1N1CC[NH+](CC1)CC1C2C(OC1=O)CC1=CCCC(C)C1(C)C2O |
| InChI: | InChI=1/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/p+1/t16-,18+,21+,22+,23-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=122.217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.556 g/mol | logS: -3.89773 | SlogP: 1.8156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064699 | Sterimol/B1: 2.43472 | Sterimol/B2: 2.5892 | Sterimol/B3: 4.95948 | |||
| Sterimol/B4: 7.6021 | Sterimol/L: 19.3853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.051 | Positive charged surface: 472.101 | Negative charged surface: 196.95 | Volume: 423.375 | |||
| Hydrophobic surface: 526.757 | Hydrophilic surface: 142.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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