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MMsINC code: MMs00794562

Type: Ionized
Formula: C₂₃H₁₅FNO₃-

SMILES:

Fc1cc(ccc1)/C(=C/c1ccc(OCc2ccc(cc2)C(=O)[O-])cc1)/C#N

InChI:

InChI=1/C23H16FNO3/c24-21-3-1-2-19(13-21)20(14-25)12-16-6-10-22(11-7-16)28-15-17-4-8-18(9-5-17)23(26)27/h1-13H,15H2,(H,26,27)/p-1/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9793 kcal/mol

Physical Properties
Molecular Weight: 372.375 g/mol	logS: -6.36223	SlogP: 4.09878	Reactive groups: 0

Topological Properties
Globularity: 0.0587192	Sterimol/B1: 2.34021	Sterimol/B2: 3.26497	Sterimol/B3: 4.64
Sterimol/B4: 6.95566	Sterimol/L: 19.7408

Surface and Volume Properties
Accessible surface: 656.605	Positive charged surface: 319.088	Negative charged surface: 337.516	Volume: 353.625
Hydrophobic surface: 485.882	Hydrophilic surface: 170.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00794561
CHEMBRIDGE-ZINC04828839