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| SMILES: | O(C(=O)C(NC(C(=O)N1C2C(CC1C(=O)[O-])CCC2)C)CCc1ccccc1)CC |
| InChI: | InChI=1/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/p-1/t15-,17+,18-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.731 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.51 g/mol | logS: -3.95517 | SlogP: 1.04847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22133 | Sterimol/B1: 2.49993 | Sterimol/B2: 4.59906 | Sterimol/B3: 6.21638 | |||
| Sterimol/B4: 9.36117 | Sterimol/L: 17.1749 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.376 | Positive charged surface: 434.715 | Negative charged surface: 245.662 | Volume: 414.5 | |||
| Hydrophobic surface: 524.972 | Hydrophilic surface: 155.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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