MMsINC Database Search


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MMsINC code: MMs00667223

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2C(F)(F)F)C)cc1C

InChI:

InChI=1/C17H15ClF3NO2/c1-10-9-12(7-8-14(10)18)24-11(2)16(23)22-15-6-4-3-5-13(15)17(19,20)21/h3-9,11H,1-2H3,(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.214 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.71021	SlogP: 5.38472	Reactive groups: 0

Topological Properties
Globularity: 0.0706025	Sterimol/B1: 2.6017	Sterimol/B2: 3.03827	Sterimol/B3: 4.58371
Sterimol/B4: 6.5931	Sterimol/L: 17.0954

Surface and Volume Properties
Accessible surface: 572.627	Positive charged surface: 244.295	Negative charged surface: 328.332	Volume: 301.375
Hydrophobic surface: 430.359	Hydrophilic surface: 142.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.