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| SMILES: | O=C1C(C(=O)[O-])C(C(C(OCC)=O)C(=O)C1C(=O)Nc1ccccc1)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/h3-5,7-8,11-13,15-18H,2,6,9-10H2,1H3,(H,24,27)(H,28,29)/p-1/t13-,15-,16-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.4556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.445 g/mol | logS: -4.68635 | SlogP: 0.911 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0770432 | Sterimol/B1: 2.26656 | Sterimol/B2: 3.25908 | Sterimol/B3: 4.43096 | |||
| Sterimol/B4: 10.0876 | Sterimol/L: 18.822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.283 | Positive charged surface: 374.262 | Negative charged surface: 307.021 | Volume: 393.75 | |||
| Hydrophobic surface: 452.214 | Hydrophilic surface: 229.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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