MMsINC Database Search


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MMsINC code: MMs00048319

Type: Neutral
Formula: C₁₃H₉ClF₃NO

SMILES:

Clc1cc(cnc1Cc1ccc(O)cc1)C(F)(F)F

InChI:

InChI=1/C13H9ClF3NO/c14-11-6-9(13(15,16)17)7-18-12(11)5-8-1-3-10(19)4-2-8/h1-4,6-7,19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8302 kcal/mol

Physical Properties
Molecular Weight: 287.668 g/mol	logS: -3.51148	SlogP: 4.36167	Reactive groups: 0

Topological Properties
Globularity: 0.133906	Sterimol/B1: 2.6954	Sterimol/B2: 3.40546	Sterimol/B3: 4.23255
Sterimol/B4: 6.01753	Sterimol/L: 13.9868

Surface and Volume Properties
Accessible surface: 455.497	Positive charged surface: 202.056	Negative charged surface: 253.441	Volume: 229.75
Hydrophobic surface: 291.83	Hydrophilic surface: 163.667

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