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MMsINC code: MMs00736143

Type: Ionized
Formula: C₂₃H₁₅FNO₃-

SMILES:

Fc1ccccc1COc1cc(ccc1)\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C23H16FNO3/c24-22-7-2-1-5-19(22)15-28-21-6-3-4-16(13-21)12-20(14-25)17-8-10-18(11-9-17)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)=87.2704 kcal/mol

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

Topological Properties
Globularity: 0.0953986	Sterimol/B1: 2.28644	Sterimol/B2: 5.12959	Sterimol/B3: 6.10886
Sterimol/B4: 6.87467	Sterimol/L: 17.5032

Surface and Volume Properties
Accessible surface: 646.001	Positive charged surface: 317.403	Negative charged surface: 328.598	Volume: 353.25
Hydrophobic surface: 478.278	Hydrophilic surface: 167.723

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

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Parent related molecule:

MMs00736142
CHEMBRIDGE-ZINC02887264