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MMsINC code: MMs00620517

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1C

InChI:

InChI=1/C16H13ClN2O2/c1-11-8-14(6-7-15(11)17)21-10-16(20)19-13-4-2-12(9-18)3-5-13/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9121 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.67738	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0132633	Sterimol/B1: 2.24125	Sterimol/B2: 2.27877	Sterimol/B3: 2.97828
Sterimol/B4: 5.82104	Sterimol/L: 19.2946

Surface and Volume Properties
Accessible surface: 549.984	Positive charged surface: 278.749	Negative charged surface: 271.235	Volume: 277.875
Hydrophobic surface: 414.715	Hydrophilic surface: 135.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.