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| SMILES: | OC(=O)C(NC(=O)\C=C(/O)\C)CCCNC(=O)N |
| InChI: | InChI=1/C10H17N3O5/c1-6(14)5-8(15)13-7(9(16)17)3-2-4-12-10(11)18/h5,7,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H3,11,12,18)/b6-5-/t7-/m0/s1 |
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Potential Energy Epot(MMFF94)=1.57359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 259.262 g/mol | logS: -0.46953 | SlogP: -0.5339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0535482 | Sterimol/B1: 2.462 | Sterimol/B2: 2.56762 | Sterimol/B3: 3.62337 | |||
| Sterimol/B4: 8.66789 | Sterimol/L: 15.2985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.585 | Positive charged surface: 339.371 | Negative charged surface: 170.215 | Volume: 237 | |||
| Hydrophobic surface: 216.988 | Hydrophilic surface: 292.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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