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| SMILES: | O=C([O-])C1N(C2C(C1)CCCC2)C(=O)C(NC(CCc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/p-2/t14-,16+,17-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.475 g/mol | logS: -3.9913 | SlogP: -0.37463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139858 | Sterimol/B1: 2.89656 | Sterimol/B2: 4.5775 | Sterimol/B3: 5.00674 | |||
| Sterimol/B4: 7.21753 | Sterimol/L: 16.9725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.312 | Positive charged surface: 387.98 | Negative charged surface: 271.332 | Volume: 387.5 | |||
| Hydrophobic surface: 478.27 | Hydrophilic surface: 181.042 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| 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: 1 | ||||
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