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| SMILES: | OC(C(N)C(=O)NCC(=O)NCC(O)=O)C |
| InChI: | InChI=1/C8H15N3O5/c1-4(12)7(9)8(16)11-2-5(13)10-3-6(14)15/h4,7,12H,2-3,9H2,1H3,(H,10,13)(H,11,16)(H,14,15)/t4-,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.3377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 233.224 g/mol | logS: 0.25245 | SlogP: -2.9885 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044814 | Sterimol/B1: 2.21719 | Sterimol/B2: 3.08145 | Sterimol/B3: 3.69508 | |||
| Sterimol/B4: 4.96967 | Sterimol/L: 15.8395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.08 | Positive charged surface: 313.715 | Negative charged surface: 145.365 | Volume: 206.125 | |||
| Hydrophobic surface: 146.672 | Hydrophilic surface: 312.408 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules
