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| SMILES: | O=C([O-])C[NH+](CC(=O)[O-])C1CC([NH3+])CCC1[NH+](CC(=O)[O-]) CC(=O)[O-] |
| InChI: | InChI=1/C14H23N3O8/c15-8-1-2-9(16(4-11(18)19)5-12(20)21)10(3-8)17(6-13(22)23)7-14(24)25/h8-10H,1-7,15H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/p-1/t8-,9+,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=65.0446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.343 g/mol | logS: -0.78382 | SlogP: -10.7126 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.455775 | Sterimol/B1: 2.50967 | Sterimol/B2: 2.97382 | Sterimol/B3: 6.55571 | |||
| Sterimol/B4: 9.14689 | Sterimol/L: 12.122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.602 | Positive charged surface: 288.206 | Negative charged surface: 225.396 | Volume: 310.125 | |||
| Hydrophobic surface: 176.667 | Hydrophilic surface: 336.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 8 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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