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| SMILES: | OC(C([NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)[O-])CO)C |
| InChI: | InChI=1/C13H26N4O6/c1-7(19)10(15)12(21)17-9(6-18)11(20)16-8(13(22)23)4-2-3-5-14/h7-10,18-19H,2-6,14-15H2,1H3,(H,16,20)(H,17,21)(H,22,23)/p+1/t7-,8-,9-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.381 g/mol | logS: -0.05335 | SlogP: -5.8983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0522112 | Sterimol/B1: 2.32884 | Sterimol/B2: 4.84255 | Sterimol/B3: 5.03337 | |||
| Sterimol/B4: 5.11957 | Sterimol/L: 17.8938 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.159 | Positive charged surface: 454.722 | Negative charged surface: 149.437 | Volume: 313.375 | |||
| Hydrophobic surface: 254.802 | Hydrophilic surface: 349.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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