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| SMILES: | O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(CC(=O)[O-])C(=O)[O-])c1cc ccc1 |
| InChI: | InChI=1/C21H28N2O7/c1-20(2,3)30-19(29)23-11-9-21(10-12-23,14-7-5-4-6-8-14)18(28)22-15(17(26)27)13-16(24)25/h4-8,15H,9-13H2,1-3H3,(H,22,28)(H,24,25)(H,26,27)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.6179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.446 g/mol | logS: -3.41351 | SlogP: -0.67 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153543 | Sterimol/B1: 3.93598 | Sterimol/B2: 4.33825 | Sterimol/B3: 4.78802 | |||
| Sterimol/B4: 7.24875 | Sterimol/L: 15.4385 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.366 | Positive charged surface: 400.901 | Negative charged surface: 264.465 | Volume: 391.625 | |||
| Hydrophobic surface: 434.917 | Hydrophilic surface: 230.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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