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| SMILES: | O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(O)C)C(=O)[ O-] |
| InChI: | InChI=1/C20H35N3O7/c1-11(2)14(22-19(29)30-20(4,5)6)17(26)23-9-7-13(8-10-23)16(25)21-15(12(3)24)18(27)28/h11-15,24H,7-10H2,1-6H3,(H,21,25)(H,22,29)(H,27,28)/p-1/t12-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.0811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.506 g/mol | logS: -2.48128 | SlogP: -0.6102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05945 | Sterimol/B1: 2.25902 | Sterimol/B2: 3.93369 | Sterimol/B3: 5.02105 | |||
| Sterimol/B4: 6.97296 | Sterimol/L: 21.1132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.521 | Positive charged surface: 487.219 | Negative charged surface: 234.301 | Volume: 411.125 | |||
| Hydrophobic surface: 436.351 | Hydrophilic surface: 285.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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