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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(CC)C)C(=O)N |
| InChI: | InChI=1/C20H31N3O4/c1-5-14(4)17(18(21)24)23-19(25)16(11-13(2)3)22-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H2,21,24)(H,22,26)(H,23,25)/t14-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.9982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.485 g/mol | logS: -4.86435 | SlogP: 2.6101 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0678944 | Sterimol/B1: 2.27012 | Sterimol/B2: 5.24188 | Sterimol/B3: 5.29101 | |||
| Sterimol/B4: 6.76828 | Sterimol/L: 18.961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.294 | Positive charged surface: 456.201 | Negative charged surface: 245.093 | Volume: 381.625 | |||
| Hydrophobic surface: 459.534 | Hydrophilic surface: 241.76 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.