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| SMILES: | OC(=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+3/t8-,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.375 g/mol | logS: 0.25798 | SlogP: -5.3738 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.179997 | Sterimol/B1: 2.68457 | Sterimol/B2: 2.83057 | Sterimol/B3: 4.28151 | |||
| Sterimol/B4: 8.36092 | Sterimol/L: 12.6263 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.189 | Positive charged surface: 371.026 | Negative charged surface: 167.163 | Volume: 327.125 | |||
| Hydrophobic surface: 161.74 | Hydrophilic surface: 376.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| 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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