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| SMILES: | O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(cc(NC(=O)C(C)(C)C)c1)C(=O)Nc1c cc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C27H25N3O7/c1-27(2,3)26(37)30-21-13-17(22(31)28-19-8-4-15(5-9-19)24(33)34)12-18(14-21)23(32)29-20-10-6-16(7-11-20)25(35)36/h4-14H,1-3H3,(H,28,31)(H,29,32)(H,30,37)(H,33,34)(H,35,36)/p-2 |
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Potential Energy Epot(MMFF94)=100.895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.495 g/mol | logS: -6.59932 | SlogP: 1.9028 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552063 | Sterimol/B1: 3.31929 | Sterimol/B2: 3.89839 | Sterimol/B3: 9.26298 | |||
| Sterimol/B4: 9.84648 | Sterimol/L: 18.8983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.064 | Positive charged surface: 405.805 | Negative charged surface: 406.259 | Volume: 459.875 | |||
| Hydrophobic surface: 481.734 | Hydrophilic surface: 330.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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