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| SMILES: | O=C1\C(=C(\O)/Nc2ccccc2)\C(=O)C(C(O)=O)C(C1C(OCC)=O)C1CCC=CC 1 |
| 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)/b21-18-/t13-,15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.453 g/mol | logS: -4.50924 | SlogP: 2.8725 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138763 | Sterimol/B1: 3.34303 | Sterimol/B2: 3.93438 | Sterimol/B3: 4.23363 | |||
| Sterimol/B4: 7.58862 | Sterimol/L: 17.5637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.467 | Positive charged surface: 395.017 | Negative charged surface: 249.45 | Volume: 387.125 | |||
| Hydrophobic surface: 430.851 | Hydrophilic surface: 213.616 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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