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| SMILES: | O(C(=O)C1CC(NC1C(NC(=O)C)CC(C)C)C(O)=O)C |
| InChI: | InChI=1/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.6194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.355 g/mol | logS: -1.60793 | SlogP: 0.1415 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17922 | Sterimol/B1: 2.80021 | Sterimol/B2: 4.85145 | Sterimol/B3: 5.85225 | |||
| Sterimol/B4: 7.50523 | Sterimol/L: 13.6074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.25 | Positive charged surface: 372.065 | Negative charged surface: 167.185 | Volume: 288.25 | |||
| Hydrophobic surface: 351.022 | Hydrophilic surface: 188.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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