MMsINC Database Search


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MMsINC code: MMs00827557

Type: Neutral
Formula: C₁₆H₁₂FNO₃

SMILES:

Fc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(O)=O

InChI:

InChI=1/C16H12FNO3/c17-13-9-5-4-8-12(13)10-14(16(20)21)18-15(19)11-6-2-1-3-7-11/h1-10H,(H,18,19)(H,20,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.061 kcal/mol

Physical Properties
Molecular Weight: 285.274 g/mol	logS: -4.1611	SlogP: 2.6812	Reactive groups: 0

Topological Properties
Globularity: 0.0796522	Sterimol/B1: 3.02557	Sterimol/B2: 3.43579	Sterimol/B3: 3.93332
Sterimol/B4: 7.6878	Sterimol/L: 12.9876

Surface and Volume Properties
Accessible surface: 487.515	Positive charged surface: 245.505	Negative charged surface: 242.01	Volume: 256.375
Hydrophobic surface: 369.698	Hydrophilic surface: 117.817

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs00827558
CHEMBRIDGE-ZINC05018794