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MMsINC code: MMs00729972

Type: Neutral
Formula: C₂₃H₁₅ClFNO₃

SMILES:

Clc1cc(ccc1OCc1cc(ccc1)C(O)=O)\C=C(\C#N)/c1ccc(F)cc1

InChI:

InChI=1/C23H15ClFNO3/c24-21-12-15(10-19(13-26)17-5-7-20(25)8-6-17)4-9-22(21)29-14-16-2-1-3-18(11-16)23(27)28/h1-12H,14H2,(H,27,28)/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.599 kcal/mol

Physical Properties
Molecular Weight: 407.828 g/mol	logS: -6.83607	SlogP: 6.08688	Reactive groups: 0

Topological Properties
Globularity: 0.0762594	Sterimol/B1: 2.35785	Sterimol/B2: 4.17888	Sterimol/B3: 5.24184
Sterimol/B4: 6.2494	Sterimol/L: 19.1048

Surface and Volume Properties
Accessible surface: 656.801	Positive charged surface: 317.062	Negative charged surface: 339.739	Volume: 364.25
Hydrophobic surface: 478.803	Hydrophilic surface: 177.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00729973
CHEMBRIDGE-ZINC02869054