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| SMILES: | OC(=O)C[NH+](CC(=O)NCC=C)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+2/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=96.1206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.433 g/mol | logS: -0.94978 | SlogP: -3.3766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.25415 | Sterimol/B1: 3.94154 | Sterimol/B2: 4.78221 | Sterimol/B3: 5.39237 | |||
| Sterimol/B4: 7.34701 | Sterimol/L: 15.2646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.632 | Positive charged surface: 412.722 | Negative charged surface: 193.91 | Volume: 363.875 | |||
| Hydrophobic surface: 284.404 | Hydrophilic surface: 322.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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