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| SMILES: | OC(=O)c1ccc(cc1)CNCC1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C |
| InChI: | InChI=1/C28H37NO2/c1-19(2)22-10-12-24-23(16-22)11-13-25-27(3,14-5-15-28(24,25)4)18-29-17-20-6-8-21(9-7-20)26(30)31/h6-10,12,16,19,25,29H,5,11,13-15,17-18H2,1-4H3,(H,30,31)/t25-,27-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=125.589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.609 g/mol | logS: -7.87976 | SlogP: 6.57467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064884 | Sterimol/B1: 2.0939 | Sterimol/B2: 3.08157 | Sterimol/B3: 5.88976 | |||
| Sterimol/B4: 6.06257 | Sterimol/L: 22.8576 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.297 | Positive charged surface: 493.846 | Negative charged surface: 236.451 | Volume: 443.5 | |||
| Hydrophobic surface: 552.497 | Hydrophilic surface: 177.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.