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| SMILES: | O(CC(O)C[NH+]1CC(CC(C1)C)C)c1ccc(OC)cc1CC=C |
| InChI: | InChI=1/C20H31NO3/c1-5-6-17-10-19(23-4)7-8-20(17)24-14-18(22)13-21-11-15(2)9-16(3)12-21/h5,7-8,10,15-16,18,22H,1,6,9,11-14H2,2-4H3/p+1/t15-,16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.7797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.48 g/mol | logS: -3.47245 | SlogP: 1.72417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0402532 | Sterimol/B1: 2.2637 | Sterimol/B2: 4.00596 | Sterimol/B3: 4.45462 | |||
| Sterimol/B4: 6.43806 | Sterimol/L: 19.0805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.16 | Positive charged surface: 506.23 | Negative charged surface: 148.93 | Volume: 362.5 | |||
| Hydrophobic surface: 523.671 | Hydrophilic surface: 131.489 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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