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| SMILES: | Clc1cc(C(N2CC(CCC2)C(O)=O)c2cc3c(cc2)cccc3)c(OCC)cc1 |
| InChI: | InChI=1/C25H26ClNO3/c1-2-30-23-12-11-21(26)15-22(23)24(27-13-5-8-20(16-27)25(28)29)19-10-9-17-6-3-4-7-18(17)14-19/h3-4,6-7,9-12,14-15,20,24H,2,5,8,13,16H2,1H3,(H,28,29)/t20-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.6234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.94 g/mol | logS: -6.31869 | SlogP: 5.8734 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.239239 | Sterimol/B1: 2.35509 | Sterimol/B2: 4.29793 | Sterimol/B3: 7.95746 | |||
| Sterimol/B4: 8.74339 | Sterimol/L: 13.599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.099 | Positive charged surface: 388.49 | Negative charged surface: 275.682 | Volume: 403.125 | |||
| Hydrophobic surface: 561.037 | Hydrophilic surface: 113.062 | |||||
| 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.