MMsINC Database Search


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MMsINC code: MMs02362850

Type: Neutral
Formula: C₂₁H₁₅ClF₃NO₂

SMILES:

Clc1cc(Cc2ccccc2)c(OC(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C21H15ClF3NO2/c22-17-9-10-19(15(12-17)11-14-5-2-1-3-6-14)28-20(27)26-18-8-4-7-16(13-18)21(23,24)25/h1-10,12-13H,11H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.617 kcal/mol

Physical Properties
Molecular Weight: 405.803 g/mol	logS: -6.98989	SlogP: 6.87197	Reactive groups: 0

Topological Properties
Globularity: 0.0773208	Sterimol/B1: 2.33309	Sterimol/B2: 3.24691	Sterimol/B3: 4.2507
Sterimol/B4: 9.58221	Sterimol/L: 15.7616

Surface and Volume Properties
Accessible surface: 629.865	Positive charged surface: 255.316	Negative charged surface: 374.55	Volume: 346.375
Hydrophobic surface: 489.66	Hydrophilic surface: 140.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.