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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C([NH3+])CCC(=O)N |
| InChI: | InChI=1/C10H17N3O6/c11-5(1-3-7(12)14)9(17)13-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=-15.7698 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.253 g/mol | logS: -0.3886 | SlogP: -5.3728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0908412 | Sterimol/B1: 3.0769 | Sterimol/B2: 4.16576 | Sterimol/B3: 4.4332 | |||
| Sterimol/B4: 5.02403 | Sterimol/L: 13.7353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.65 | Positive charged surface: 279.486 | Negative charged surface: 192.165 | Volume: 233.125 | |||
| Hydrophobic surface: 138.536 | Hydrophilic surface: 333.114 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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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