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| SMILES: | O(C(C)(C)C)C(=O)NC(C(O)C1CC1C[NH+]1CCCC1C(OC)=O)Cc1ccccc1 |
| InChI: | InChI=1/C24H36N2O5/c1-24(2,3)31-23(29)25-19(13-16-9-6-5-7-10-16)21(27)18-14-17(18)15-26-12-8-11-20(26)22(28)30-4/h5-7,9-10,17-21,27H,8,11-15H2,1-4H3,(H,25,29)/p+1/t17-,18+,19-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.569 g/mol | logS: -3.78571 | SlogP: 1.33967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0960279 | Sterimol/B1: 2.82117 | Sterimol/B2: 3.80311 | Sterimol/B3: 5.34056 | |||
| Sterimol/B4: 8.83245 | Sterimol/L: 18.2493 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.299 | Positive charged surface: 575.133 | Negative charged surface: 199.166 | Volume: 446.625 | |||
| Hydrophobic surface: 626.575 | Hydrophilic surface: 147.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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