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| SMILES: | OC(CC[NH+]1CCCCC1)(C12CC(CC1)C=C2)c1ccccc1 |
| InChI: | InChI=1/C21H29NO/c23-21(19-7-3-1-4-8-19,13-16-22-14-5-2-6-15-22)20-11-9-18(17-20)10-12-20/h1,3-4,7-9,11,18,23H,2,5-6,10,12-17H2/p+1/t18-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.29 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.477 g/mol | logS: -3.40855 | SlogP: 3.0009 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153281 | Sterimol/B1: 2.52638 | Sterimol/B2: 3.7715 | Sterimol/B3: 4.19496 | |||
| Sterimol/B4: 9.49835 | Sterimol/L: 14.8369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.449 | Positive charged surface: 443.209 | Negative charged surface: 136.24 | Volume: 343.125 | |||
| Hydrophobic surface: 515.946 | Hydrophilic surface: 63.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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