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| SMILES: | O(C(=O)C1N(CCC1)C(=O)C(NC(OC(C)(C)C)=O)CC(Cc1ccccc1)C(=O)N)C c1ccccc1 |
| InChI: | InChI=1/C29H37N3O6/c1-29(2,3)38-28(36)31-23(18-22(25(30)33)17-20-11-6-4-7-12-20)26(34)32-16-10-15-24(32)27(35)37-19-21-13-8-5-9-14-21/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H2,30,33)(H,31,36)/t22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=118.296 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.63 g/mol | logS: -5.68277 | SlogP: 3.61477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174279 | Sterimol/B1: 2.79826 | Sterimol/B2: 3.20481 | Sterimol/B3: 7.28738 | |||
| Sterimol/B4: 10.0052 | Sterimol/L: 18.5003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.366 | Positive charged surface: 562.208 | Negative charged surface: 263.157 | Volume: 512.125 | |||
| Hydrophobic surface: 636.42 | Hydrophilic surface: 188.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.