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| SMILES: | O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(O)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C21H30N2O6/c1-14(24)16(17(25)26)22-18(27)21(15-8-6-5-7-9-15)10-12-23(13-11-21)19(28)29-20(2,3)4/h5-9,14,16,24H,10-13H2,1-4H3,(H,22,27)(H,25,26)/p-1/t14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.8064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.471 g/mol | logS: -3.39997 | SlogP: 0.5708 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111744 | Sterimol/B1: 2.56078 | Sterimol/B2: 2.99208 | Sterimol/B3: 4.41464 | |||
| Sterimol/B4: 10.5312 | Sterimol/L: 16.3324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.297 | Positive charged surface: 422.225 | Negative charged surface: 241.071 | Volume: 391.125 | |||
| Hydrophobic surface: 461.1 | Hydrophilic surface: 202.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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