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| SMILES: | O=C([O-])C(N\C(=N\CCCC([NH3+])C(=O)[O-])\N)CC(=O)[O-] |
| InChI: | InChI=1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-2/t5-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=-2.57454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.26 g/mol | logS: -0.52639 | SlogP: -6.7102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0817781 | Sterimol/B1: 3.42401 | Sterimol/B2: 3.70093 | Sterimol/B3: 3.80671 | |||
| Sterimol/B4: 4.75072 | Sterimol/L: 16.4102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.621 | Positive charged surface: 295.93 | Negative charged surface: 209.691 | Volume: 242.625 | |||
| Hydrophobic surface: 151.917 | Hydrophilic surface: 353.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 6 | 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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