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| SMILES: | O1C(C(O)C([O-])C[NH3+])C(NC(=O)C)C(O)C=C1C(=O)[O-] |
| InChI: | InChI=1/C11H17N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15,17H,3,12H2,1H3,(H,13,14)(H,18,19)/q-1/t5-,6+,8+,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.5818 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.264 g/mol | logS: 0.1013 | SlogP: -4.7135 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104506 | Sterimol/B1: 2.24809 | Sterimol/B2: 3.53711 | Sterimol/B3: 3.64817 | |||
| Sterimol/B4: 10.5993 | Sterimol/L: 12.6133 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.816 | Positive charged surface: 307.491 | Negative charged surface: 196.325 | Volume: 247.625 | |||
| Hydrophobic surface: 185.167 | Hydrophilic surface: 318.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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