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| SMILES: | OCC(NC(=O)CNC(=O)C([NH3+])C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C13H22N4O8/c1-6(14)11(22)15-4-9(19)16-8(5-18)12(23)17-7(13(24)25)2-3-10(20)21/h6-8,18H,2-5,14H2,1H3,(H,15,22)(H,16,19)(H,17,23)(H,20,21)(H,24,25)/p-1/t6-,7+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.3465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.331 g/mol | logS: -0.49616 | SlogP: -7.0251 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0585916 | Sterimol/B1: 2.8943 | Sterimol/B2: 4.60395 | Sterimol/B3: 5.0441 | |||
| Sterimol/B4: 5.8696 | Sterimol/L: 17.9342 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.559 | Positive charged surface: 376.045 | Negative charged surface: 241.514 | Volume: 314.125 | |||
| Hydrophobic surface: 209.503 | Hydrophilic surface: 408.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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