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| SMILES: | OC(=O)C(NC(=O)NCCC=1CCCCC=1)C(CC)C |
| InChI: | InChI=1/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=10.2982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.384 g/mol | logS: -2.81349 | SlogP: 2.6754 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0530633 | Sterimol/B1: 2.55702 | Sterimol/B2: 3.23806 | Sterimol/B3: 3.54267 | |||
| Sterimol/B4: 7.38643 | Sterimol/L: 16.9932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.936 | Positive charged surface: 405.747 | Negative charged surface: 161.189 | Volume: 290.25 | |||
| Hydrophobic surface: 384.527 | Hydrophilic surface: 182.409 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
