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| SMILES: | Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C22H25N3O5/c23-20(27)19-7-4-12-25(19)21(28)18(13-15-8-10-17(26)11-9-15)24-22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2,(H2,23,27)(H,24,29)/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.458 g/mol | logS: -3.97277 | SlogP: 1.97237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779377 | Sterimol/B1: 3.47577 | Sterimol/B2: 3.69561 | Sterimol/B3: 4.39086 | |||
| Sterimol/B4: 10.1392 | Sterimol/L: 17.3036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.424 | Positive charged surface: 437.505 | Negative charged surface: 267.918 | Volume: 389.5 | |||
| Hydrophobic surface: 494.228 | Hydrophilic surface: 211.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.