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| SMILES: | o1cccc1C(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N |
| InChI: | InChI=1/C22H25N3O7/c1-31-14-6-4-12(5-7-14)9-16(20(23)28)25-21(29)13-10-15(19(27)17(26)11-13)24-22(30)18-3-2-8-32-18/h2-8,10,15-17,19,26-27H,9,11H2,1H3,(H2,23,28)(H,24,30)(H,25,29)/t15-,16+,17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.7549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.456 g/mol | logS: -3.75455 | SlogP: -0.34873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101096 | Sterimol/B1: 2.66021 | Sterimol/B2: 2.6765 | Sterimol/B3: 6.69387 | |||
| Sterimol/B4: 9.53113 | Sterimol/L: 19.5941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.564 | Positive charged surface: 449.773 | Negative charged surface: 276.792 | Volume: 400.5 | |||
| Hydrophobic surface: 456.391 | Hydrophilic surface: 270.173 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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Ions/Tautomers related molecules: no related molecules available.