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| SMILES: | O=C([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)/p-1/b6-5-/t7-/m0/s1 |
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Potential Energy Epot(MMFF94)=-10.4425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.254 g/mol | logS: -0.72998 | SlogP: -1.8686 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667167 | Sterimol/B1: 2.54123 | Sterimol/B2: 2.69108 | Sterimol/B3: 3.96253 | |||
| Sterimol/B4: 8.26385 | Sterimol/L: 14.6466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.103 | Positive charged surface: 306.717 | Negative charged surface: 194.386 | Volume: 231.125 | |||
| Hydrophobic surface: 210.16 | Hydrophilic surface: 290.943 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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