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| SMILES: | O=C(NCC=C)C[NH+](CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[ O-] |
| InChI: | InChI=1/C17H27N3O7/c1-2-7-18-14(21)8-19(9-15(22)23)12-5-3-4-6-13(12)20(10-16(24)25)11-17(26)27/h2,12-13H,1,3-11H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.9996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.409 g/mol | logS: -1.73113 | SlogP: -7.3807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.270143 | Sterimol/B1: 2.93002 | Sterimol/B2: 5.99732 | Sterimol/B3: 6.13696 | |||
| Sterimol/B4: 7.23766 | Sterimol/L: 14.3832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.128 | Positive charged surface: 354.358 | Negative charged surface: 230.769 | Volume: 353.5 | |||
| Hydrophobic surface: 300.302 | Hydrophilic surface: 284.826 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 2 | |||
| 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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