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| SMILES: | O=C(NCCNC(=O)C1CCCCC1C(=O)[O-])C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H28N2O6/c21-15(11-5-1-3-7-13(11)17(23)24)19-9-10-20-16(22)12-6-2-4-8-14(12)18(25)26/h11-14H,1-10H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2/t11-,12-,13+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.3806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.414 g/mol | logS: -2.63982 | SlogP: -1.6686 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623052 | Sterimol/B1: 2.3829 | Sterimol/B2: 2.99167 | Sterimol/B3: 4.76769 | |||
| Sterimol/B4: 6.53704 | Sterimol/L: 17.1153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.965 | Positive charged surface: 424.489 | Negative charged surface: 205.477 | Volume: 341.375 | |||
| Hydrophobic surface: 418.583 | Hydrophilic surface: 211.382 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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