Type: Neutral
Formula: C19H22N2O6
SMILES: |
O1C(CO)C(O)CC1N1C=C(OC\C=C\Cc2ccccc2)C(=O)NC1=O |
InChI: |
InChI=1/C19H22N2O6/c22-12-16-14(23)10-17(27-16)21-11-15(18(24)20-19(21)25)26-9-5-4-8-13-6-2-1-3-7-13/h1-7,11,14,16-17,22-23H,8-10,12H2,(H,20,24,25)/b5-4+/t14-,16+,17-/m1/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 374.393 g/mol | logS: -3.01101 | SlogP: 0.66327 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.0696543 | Sterimol/B1: 2.32056 | Sterimol/B2: 3.42077 | Sterimol/B3: 5.65824 |
Sterimol/B4: 6.46812 | Sterimol/L: 19.0742 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 662.616 | Positive charged surface: 433.929 | Negative charged surface: 228.687 | Volume: 343.375 |
Hydrophobic surface: 414.697 | Hydrophilic surface: 247.919 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 3 | | | |
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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. | | | |