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| SMILES: | O(C(=O)C(NC(C(=O)N1CCCC1C(=O)[O-])C)CCc1ccccc1)CC |
| InChI: | InChI=1/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.5715 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.445 g/mol | logS: -3.32646 | SlogP: 0.26987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0971431 | Sterimol/B1: 2.4456 | Sterimol/B2: 3.62827 | Sterimol/B3: 4.733 | |||
| Sterimol/B4: 11.0889 | Sterimol/L: 16.3659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.682 | Positive charged surface: 432.451 | Negative charged surface: 256.232 | Volume: 372.375 | |||
| Hydrophobic surface: 517.618 | Hydrophilic surface: 171.064 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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