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| SMILES: | O(C(C)(C)C)C(=O)N1CCCC1(Cc1cccnc1)C(=O)[O-] |
| InChI: | InChI=1/C16H22N2O4/c1-15(2,3)22-14(21)18-9-5-7-16(18,13(19)20)10-12-6-4-8-17-11-12/h4,6,8,11H,5,7,9-10H2,1-3H3,(H,19,20)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.1094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.354 g/mol | logS: -2.09547 | SlogP: 1.14367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22973 | Sterimol/B1: 3.78458 | Sterimol/B2: 4.39677 | Sterimol/B3: 4.68433 | |||
| Sterimol/B4: 6.83075 | Sterimol/L: 12.2345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.738 | Positive charged surface: 341.162 | Negative charged surface: 171.575 | Volume: 298.25 | |||
| Hydrophobic surface: 375.335 | Hydrophilic surface: 137.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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