MMsINC Database Search


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MMsINC code: MMs01640490

Type: Tautomer
Formula: C₁₇H₁₂FNO₃

SMILES:

Fc1ccc(cc1)\C=C(\CC(O)=O)/c1oc2c(n1)cccc2

InChI:

InChI=1/C17H12FNO3/c18-13-7-5-11(6-8-13)9-12(10-16(20)21)17-19-14-3-1-2-4-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5098 kcal/mol

Physical Properties
Molecular Weight: 297.285 g/mol	logS: -4.27632	SlogP: 3.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0317117	Sterimol/B1: 2.71026	Sterimol/B2: 3.26297	Sterimol/B3: 3.53939
Sterimol/B4: 6.47148	Sterimol/L: 16.2644

Surface and Volume Properties
Accessible surface: 516.587	Positive charged surface: 275.71	Negative charged surface: 240.877	Volume: 266.5
Hydrophobic surface: 404.302	Hydrophilic surface: 112.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01640489
ENAMINE-ZINC05798229