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| SMILES: | O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NCC(=O)[O-])cc1 |
| InChI: | InChI=1/C19H25N3O6/c1-11(2)17(19(27)20-9-16(24)25)21-18(26)12-8-15(23)22(10-12)13-4-6-14(28-3)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H,20,27)(H,21,26)(H,24,25)/p-1/t12-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.3168 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.416 g/mol | logS: -2.65078 | SlogP: -0.945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0524743 | Sterimol/B1: 2.27798 | Sterimol/B2: 3.03635 | Sterimol/B3: 5.71294 | |||
| Sterimol/B4: 5.98767 | Sterimol/L: 22.2474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.529 | Positive charged surface: 422.283 | Negative charged surface: 240.246 | Volume: 364.625 | |||
| Hydrophobic surface: 421.812 | Hydrophilic surface: 240.717 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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