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| SMILES: | O(C(=O)C)c1ccc(cc1)CC([NH3+])C(=O)NNC(=O)C(NC(OCc1ccccc1)=O) C(C)C |
| InChI: | InChI=1/C24H30N4O6/c1-15(2)21(26-24(32)33-14-18-7-5-4-6-8-18)23(31)28-27-22(30)20(25)13-17-9-11-19(12-10-17)34-16(3)29/h4-12,15,20-21H,13-14,25H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)/p+1/t20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.7334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.534 g/mol | logS: -4.6455 | SlogP: 1.12967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0501749 | Sterimol/B1: 2.32114 | Sterimol/B2: 3.86244 | Sterimol/B3: 5.65356 | |||
| Sterimol/B4: 10.1918 | Sterimol/L: 24.0839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.754 | Positive charged surface: 530.649 | Negative charged surface: 317.104 | Volume: 456.5 | |||
| Hydrophobic surface: 578.893 | Hydrophilic surface: 268.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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