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| SMILES: | O(C(=O)\C=C/C(=O)NCC(N)C(=O)NC(C(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/p-1/b5-4-/t8-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.7652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.318 g/mol | logS: -1.52807 | SlogP: -2.9502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0575579 | Sterimol/B1: 2.63693 | Sterimol/B2: 3.90687 | Sterimol/B3: 3.90744 | |||
| Sterimol/B4: 6.48961 | Sterimol/L: 17.4336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.406 | Positive charged surface: 366.375 | Negative charged surface: 212.03 | Volume: 291.25 | |||
| Hydrophobic surface: 302.02 | Hydrophilic surface: 276.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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