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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CC(C)C)Cc1ccccc1)Cc1 c2c([nH]c1)cccc2)C(C)C)C |
| InChI: | InChI=1/C32H43N5O5/c1-19(2)15-24(33)29(38)35-26(16-21-11-7-6-8-12-21)30(39)36-27(31(40)37-28(20(3)4)32(41)42-5)17-22-18-34-25-14-10-9-13-23(22)25/h6-14,18-20,24,26-28,34H,15-17,33H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/p+1/t24-,26+,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.21 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 578.734 g/mol | logS: -6.4222 | SlogP: 1.89304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905875 | Sterimol/B1: 3.10969 | Sterimol/B2: 4.54082 | Sterimol/B3: 6.83304 | |||
| Sterimol/B4: 8.90245 | Sterimol/L: 20.7385 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 896.272 | Positive charged surface: 625.741 | Negative charged surface: 267.931 | Volume: 584.75 | |||
| Hydrophobic surface: 648.543 | Hydrophilic surface: 247.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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