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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])C1[NH+](CCC1)CC(NC(=O)C([NH3+])CC(=O )N)Cc1ccccc1 |
| InChI: | InChI=1/C24H37N5O5/c1-3-15(2)21(24(33)34)28-23(32)19-10-7-11-29(19)14-17(12-16-8-5-4-6-9-16)27-22(31)18(25)13-20(26)30/h4-6,8-9,15,17-19,21H,3,7,10-14,25H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/p+1/t15-,17+,18+,19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.2089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.598 g/mol | logS: -3.52064 | SlogP: -3.47213 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104198 | Sterimol/B1: 2.98915 | Sterimol/B2: 5.00417 | Sterimol/B3: 6.1624 | |||
| Sterimol/B4: 8.29477 | Sterimol/L: 18.9286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.608 | Positive charged surface: 534.318 | Negative charged surface: 236.29 | Volume: 472.875 | |||
| Hydrophobic surface: 495.48 | Hydrophilic surface: 275.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| 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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