MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00781644

Type: Neutral
Formula: C₂₀H₁₉ClFNO₂

SMILES:

Clc1cc(cc(OC)c1OC(CC)C)\C=C(\C#N)/c1ccc(F)cc1

InChI:

InChI=1/C20H19ClFNO2/c1-4-13(2)25-20-18(21)10-14(11-19(20)24-3)9-16(12-23)15-5-7-17(22)8-6-15/h5-11,13H,4H2,1-3H3/b16-9-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.245 kcal/mol

Physical Properties
Molecular Weight: 359.828 g/mol	logS: -6.00534	SlogP: 5.72918	Reactive groups: 0

Topological Properties
Globularity: 0.121612	Sterimol/B1: 3.98485	Sterimol/B2: 4.43362	Sterimol/B3: 4.95886
Sterimol/B4: 5.05615	Sterimol/L: 15.0762

Surface and Volume Properties
Accessible surface: 590.925	Positive charged surface: 351.623	Negative charged surface: 239.303	Volume: 338.5
Hydrophobic surface: 477.194	Hydrophilic surface: 113.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.