MMsINC Database Search


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MMsINC code: MMs00494803

Type: Tautomer
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CC(O)C)C1=O)c1cccnc1

InChI:

InChI=1/C19H18N2O4/c1-12(22)11-21-16(14-8-5-9-20-10-14)15(18(24)19(21)25)17(23)13-6-3-2-4-7-13/h2-10,12,16,22-23H,11H2,1H3/b17-15-/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8409 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -2.72913	SlogP: 1.9796	Reactive groups: 1

Topological Properties
Globularity: 0.278166	Sterimol/B1: 3.58915	Sterimol/B2: 3.61807	Sterimol/B3: 6.05236
Sterimol/B4: 6.93306	Sterimol/L: 13.8701

Surface and Volume Properties
Accessible surface: 537.188	Positive charged surface: 338.376	Negative charged surface: 198.811	Volume: 314.875
Hydrophobic surface: 353.1	Hydrophilic surface: 184.088

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00494799
CHEMBLOCK-ZINC00081754