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| SMILES: | O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(CC(=O)N)C(=O)[O-])c1ccccc 1 |
| InChI: | InChI=1/C21H29N3O6/c1-20(2,3)30-19(29)24-11-9-21(10-12-24,14-7-5-4-6-8-14)18(28)23-15(17(26)27)13-16(22)25/h4-8,15H,9-13H2,1-3H3,(H2,22,25)(H,23,28)(H,26,27)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.9097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.47 g/mol | logS: -3.43578 | SlogP: 0.0654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155235 | Sterimol/B1: 4.09376 | Sterimol/B2: 4.61852 | Sterimol/B3: 5.30356 | |||
| Sterimol/B4: 7.71873 | Sterimol/L: 15.5619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.764 | Positive charged surface: 442.422 | Negative charged surface: 236.342 | Volume: 396.75 | |||
| Hydrophobic surface: 427.174 | Hydrophilic surface: 251.59 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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