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| SMILES: | Ic1cc(cc(I)c1O)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.5916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 621.189 g/mol | logS: -5.47916 | SlogP: 1.12594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10718 | Sterimol/B1: 2.16222 | Sterimol/B2: 3.67195 | Sterimol/B3: 5.79146 | |||
| Sterimol/B4: 10.2626 | Sterimol/L: 17.1935 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.828 | Positive charged surface: 273.19 | Negative charged surface: 414.638 | Volume: 412.125 | |||
| Hydrophobic surface: 532.106 | Hydrophilic surface: 155.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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