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| SMILES: | O1C(CO)C([NH3+])CC1N1C=C(COC(CC)C)C(=O)NC1=O |
| InChI: | InChI=1/C14H23N3O5/c1-3-8(2)21-7-9-5-17(14(20)16-13(9)19)12-4-10(15)11(6-18)22-12/h5,8,10-12,18H,3-4,6-7,15H2,1-2H3,(H,16,19,20)/p+1/t8-,10-,11+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=6.09107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.362 g/mol | logS: -1.15389 | SlogP: -1.045 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114272 | Sterimol/B1: 2.53952 | Sterimol/B2: 3.02856 | Sterimol/B3: 5.45436 | |||
| Sterimol/B4: 7.6354 | Sterimol/L: 15.2276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.071 | Positive charged surface: 423.446 | Negative charged surface: 145.625 | Volume: 298.125 | |||
| Hydrophobic surface: 307.191 | Hydrophilic surface: 261.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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