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MMsINC code: MMs02953272

Type: Ionized
Formula: C₂₃H₁₅FNO₃-

SMILES:

Fc1cc(ccc1)COc1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C23H16FNO3/c24-21-3-1-2-17(13-21)15-28-22-10-4-16(5-11-22)12-20(14-25)18-6-8-19(9-7-18)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)=88.6661 kcal/mol

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

Topological Properties
Globularity: 0.0343533	Sterimol/B1: 2.46987	Sterimol/B2: 3.41258	Sterimol/B3: 3.76388
Sterimol/B4: 6.38537	Sterimol/L: 22.1111

Surface and Volume Properties
Accessible surface: 670.181	Positive charged surface: 313.556	Negative charged surface: 356.624	Volume: 353.125
Hydrophobic surface: 512.154	Hydrophilic surface: 158.027

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:

MMs02953271
PUBCHEM-ZINC02883496