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| SMILES: | O1C(C(=O)NC(C(CC)C)C(=O)NCCCCNC(=O)C)C1C(=O)[O-] |
| InChI: | InChI=1/C16H27N3O6/c1-4-9(2)11(19-15(22)12-13(25-12)16(23)24)14(21)18-8-6-5-7-17-10(3)20/h9,11-13H,4-8H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)/p-1/t9-,11+,12+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=14.6607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.399 g/mol | logS: -2.31289 | SlogP: -1.9329 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0663607 | Sterimol/B1: 2.28412 | Sterimol/B2: 2.49625 | Sterimol/B3: 5.41629 | |||
| Sterimol/B4: 10.2091 | Sterimol/L: 18.404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.68 | Positive charged surface: 418.876 | Negative charged surface: 241.803 | Volume: 340.125 | |||
| Hydrophobic surface: 390.906 | Hydrophilic surface: 269.774 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 0 | ||||
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