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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C21H33N3O4/c1-13(2)10-16(22)19(25)23-17(11-14(3)4)20(26)24-18(21(27)28)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.1499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.512 g/mol | logS: -4.57109 | SlogP: 1.70277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190589 | Sterimol/B1: 4.73999 | Sterimol/B2: 5.09492 | Sterimol/B3: 5.28827 | |||
| Sterimol/B4: 8.77868 | Sterimol/L: 14.6788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.645 | Positive charged surface: 449.31 | Negative charged surface: 249.335 | Volume: 398.5 | |||
| Hydrophobic surface: 444.873 | Hydrophilic surface: 253.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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.