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| SMILES: | O=C1NC(CC1)C(=O)NC(CC(=O)N)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C11H16N4O6/c12-7(16)3-6(10(20)13-4-9(18)19)15-11(21)5-1-2-8(17)14-5/h5-6H,1-4H2,(H2,12,16)(H,13,20)(H,14,17)(H,15,21)(H,18,19)/p-1/t5-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=31.9765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.263 g/mol | logS: -0.75755 | SlogP: -4.5087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133906 | Sterimol/B1: 2.52236 | Sterimol/B2: 4.4513 | Sterimol/B3: 5.8895 | |||
| Sterimol/B4: 6.18554 | Sterimol/L: 12.62 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.054 | Positive charged surface: 299.2 | Negative charged surface: 220.854 | Volume: 252 | |||
| Hydrophobic surface: 175.603 | Hydrophilic surface: 344.451 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | ||||
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