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| SMILES: | O=C1\C(=C(\O)/Nc2ccccc2)\C(=O)C(C(OCC)=O)C(C1C(=O)[O-])C1CCC =CC1 |
| InChI: | InChI=1/C23H25NO7/c1-2-31-23(30)17-15(13-9-5-3-6-10-13)16(22(28)29)19(25)18(20(17)26)21(27)24-14-11-7-4-8-12-14/h3-5,7-8,11-13,15-17,24,27H,2,6,9-10H2,1H3,(H,28,29)/p-1/b21-18+/t13-,15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=40.3615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.445 g/mol | logS: -4.76969 | SlogP: 1.5378 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.145043 | Sterimol/B1: 2.57868 | Sterimol/B2: 3.54079 | Sterimol/B3: 4.89114 | |||
| Sterimol/B4: 10.6562 | Sterimol/L: 16.341 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.55 | Positive charged surface: 391.459 | Negative charged surface: 282.091 | Volume: 393.25 | |||
| Hydrophobic surface: 456.224 | Hydrophilic surface: 217.326 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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