MMsINC Database Search


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MMsINC code: MMs00295765

Type: Tautomer
Formula: C₁₉H₁₆FNO₂

SMILES:

Fc1ccccc1\C=C/C(=O)c1c2cc(O)ccc2n(C)c1C

InChI:

InChI=1/C19H16FNO2/c1-12-19(15-11-14(22)8-9-17(15)21(12)2)18(23)10-7-13-5-3-4-6-16(13)20/h3-11,22H,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.617 kcal/mol

Physical Properties
Molecular Weight: 309.34 g/mol	logS: -4.39384	SlogP: 4.58672	Reactive groups: 1

Topological Properties
Globularity: 0.0459481	Sterimol/B1: 2.07144	Sterimol/B2: 3.23139	Sterimol/B3: 3.39894
Sterimol/B4: 9.14397	Sterimol/L: 14.1007

Surface and Volume Properties
Accessible surface: 532.972	Positive charged surface: 305.143	Negative charged surface: 222.557	Volume: 294.5
Hydrophobic surface: 463.184	Hydrophilic surface: 69.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs00295764
ASINEX-ZINC04006893