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| SMILES: | OC(=O)C[NH+](CC(=O)NCC[NH3+])C1CCCCC1[NH+](CC(O)=O)CC(O)=O |
| InChI: | InChI=1/C16H28N4O7/c17-5-6-18-13(21)7-19(8-14(22)23)11-3-1-2-4-12(11)20(9-15(24)25)10-16(26)27/h11-12H,1-10,17H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)/p+3/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.445 g/mol | logS: -0.12052 | SlogP: -5.3207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0983685 | Sterimol/B1: 2.56317 | Sterimol/B2: 2.9026 | Sterimol/B3: 4.16508 | |||
| Sterimol/B4: 8.70419 | Sterimol/L: 17.3771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.417 | Positive charged surface: 468.671 | Negative charged surface: 151.746 | Volume: 365.875 | |||
| Hydrophobic surface: 269.394 | Hydrophilic surface: 351.023 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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