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| SMILES: | O1C(CO)C([NH2+]CCC)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C13H21N3O4/c1-3-4-14-9-5-11(20-10(9)7-17)16-6-8(2)12(18)15-13(16)19/h6,9-11,14,17H,3-5,7H2,1-2H3,(H,15,18,19)/p+1/t9-,10+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=4.32955 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 284.336 g/mol | logS: -0.76698 | SlogP: -1.1087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107499 | Sterimol/B1: 2.37588 | Sterimol/B2: 3.79731 | Sterimol/B3: 3.94011 | |||
| Sterimol/B4: 8.26177 | Sterimol/L: 15.8799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.016 | Positive charged surface: 377.45 | Negative charged surface: 150.565 | Volume: 270.75 | |||
| Hydrophobic surface: 329.791 | Hydrophilic surface: 198.225 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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