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| SMILES: | O(CC(O)C[NH2+]C1CCCCC1C)c1ccccc1C(C)C |
| InChI: | InChI=1/C19H31NO2/c1-14(2)17-9-5-7-11-19(17)22-13-16(21)12-20-18-10-6-4-8-15(18)3/h5,7,9,11,14-16,18,20-21H,4,6,8,10,12-13H2,1-3H3/p+1/t15-,16+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.47 g/mol | logS: -3.83909 | SlogP: 2.6918 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450914 | Sterimol/B1: 2.61041 | Sterimol/B2: 3.62024 | Sterimol/B3: 3.69746 | |||
| Sterimol/B4: 7.56311 | Sterimol/L: 17.7039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.777 | Positive charged surface: 468.963 | Negative charged surface: 150.814 | Volume: 341 | |||
| Hydrophobic surface: 527.525 | Hydrophilic surface: 92.252 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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