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MMsINC code: MMs00744091

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(OC(F)(F)F)ccc1

InChI:

InChI=1/C16H13ClF3NO3/c1-2-23-14-7-6-10(8-13(14)17)15(22)21-11-4-3-5-12(9-11)24-16(18,19)20/h3-9H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6763 kcal/mol

Physical Properties
Molecular Weight: 359.731 g/mol	logS: -5.65608	SlogP: 5.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0151884	Sterimol/B1: 2.77407	Sterimol/B2: 2.95382	Sterimol/B3: 4.24967
Sterimol/B4: 5.28586	Sterimol/L: 18.1069

Surface and Volume Properties
Accessible surface: 571.581	Positive charged surface: 255.451	Negative charged surface: 316.131	Volume: 294.5
Hydrophobic surface: 391.455	Hydrophilic surface: 180.126

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.