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| SMILES: | O(CC(O)CNC1CCCc2c1cccc2)c1ccc(cc1)CCC(=O)C |
| InChI: | InChI=1/C23H29NO3/c1-17(25)9-10-18-11-13-21(14-12-18)27-16-20(26)15-24-23-8-4-6-19-5-2-3-7-22(19)23/h2-3,5,7,11-14,20,23-24,26H,4,6,8-10,15-16H2,1H3/t20-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.489 g/mol | logS: -3.92408 | SlogP: 3.71054 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0381064 | Sterimol/B1: 2.46711 | Sterimol/B2: 4.4286 | Sterimol/B3: 5.67938 | |||
| Sterimol/B4: 6.10516 | Sterimol/L: 22.5675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.662 | Positive charged surface: 463.082 | Negative charged surface: 244.58 | Volume: 382.25 | |||
| Hydrophobic surface: 614.09 | Hydrophilic surface: 93.572 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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