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| SMILES: | O(CC)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C25H27NO3/c1-2-29-23-11-5-9-20(16-23)24(26-14-6-10-22(17-26)25(27)28)21-13-12-18-7-3-4-8-19(18)15-21/h3-5,7-9,11-13,15-16,22,24H,2,6,10,14,17H2,1H3,(H,27,28)/t22-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.8011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.495 g/mol | logS: -5.5844 | SlogP: 5.22 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137345 | Sterimol/B1: 2.82731 | Sterimol/B2: 5.71627 | Sterimol/B3: 6.86305 | |||
| Sterimol/B4: 7.2275 | Sterimol/L: 17.0002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.336 | Positive charged surface: 436.258 | Negative charged surface: 238.493 | Volume: 389.375 | |||
| Hydrophobic surface: 561.097 | Hydrophilic surface: 123.239 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.