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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)=83.6526 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: 0.469299 | Sterimol/B1: 2.41275 | Sterimol/B2: 4.52683 | Sterimol/B3: 5.28257 | |||
| Sterimol/B4: 8.35322 | Sterimol/L: 11.0647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.001 | Positive charged surface: 292.88 | Negative charged surface: 224.121 | Volume: 310.75 | |||
| Hydrophobic surface: 155.331 | Hydrophilic surface: 361.67 | |||||
| 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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