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| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)NC(C(O)C)C(=O)[O-]) C |
| InChI: | InChI=1/C20H35N3O7/c1-11(22-19(29)30-20(3,4)5)16(25)21-10-13-6-8-14(9-7-13)17(26)23-15(12(2)24)18(27)28/h11-15,24H,6-10H2,1-5H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28)/p-1/t11-,12-,13-,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.8151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.506 g/mol | logS: -2.6636 | SlogP: -0.5623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364873 | Sterimol/B1: 2.06238 | Sterimol/B2: 2.4265 | Sterimol/B3: 6.40706 | |||
| Sterimol/B4: 7.14513 | Sterimol/L: 22.4268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.095 | Positive charged surface: 508.814 | Negative charged surface: 239.282 | Volume: 411.5 | |||
| Hydrophobic surface: 444.773 | Hydrophilic surface: 303.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | ||||
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