MMsINC Database Search


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MMsINC code: MMs00662277

Type: Neutral
Formula: C₂₃H₁₆ClFN₂O₂

SMILES:

Clc1ccc(cc1)/C(=C\c1ccccc1OCC(=O)Nc1ccc(F)cc1)/C#N

InChI:

InChI=1/C23H16ClFN2O2/c24-19-7-5-16(6-8-19)18(14-26)13-17-3-1-2-4-22(17)29-15-23(28)27-21-11-9-20(25)10-12-21/h1-13H,15H2,(H,27,28)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.143 kcal/mol

Physical Properties
Molecular Weight: 406.844 g/mol	logS: -7.0952	SlogP: 5.56078	Reactive groups: 0

Topological Properties
Globularity: 0.0692138	Sterimol/B1: 2.22853	Sterimol/B2: 3.31571	Sterimol/B3: 5.88482
Sterimol/B4: 8.732	Sterimol/L: 19.1196

Surface and Volume Properties
Accessible surface: 674.292	Positive charged surface: 328.135	Negative charged surface: 346.157	Volume: 370.25
Hydrophobic surface: 550.867	Hydrophilic surface: 123.425

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.