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| SMILES: | O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C20H27N3O6/c1-11(2)17(19(26)21-12(3)20(27)28)22-18(25)13-9-16(24)23(10-13)14-5-7-15(29-4)8-6-14/h5-8,11-13,17H,9-10H2,1-4H3,(H,21,26)(H,22,25)(H,27,28)/p-1/t12-,13+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.1068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.443 g/mol | logS: -2.97799 | SlogP: -0.5565 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0857727 | Sterimol/B1: 2.47016 | Sterimol/B2: 2.58112 | Sterimol/B3: 6.64458 | |||
| Sterimol/B4: 8.04236 | Sterimol/L: 20.2889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.057 | Positive charged surface: 438.312 | Negative charged surface: 252.745 | Volume: 380.25 | |||
| Hydrophobic surface: 464.81 | Hydrophilic surface: 226.247 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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