MMsINC Database Search


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MMsINC code: MMs00592876

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2/c1-2-23-14-8-7-10(9-12(14)17)15(22)21-13-6-4-3-5-11(13)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)=87.918 kcal/mol

Physical Properties
Molecular Weight: 343.732 g/mol	logS: -5.5233	SlogP: 5.3213	Reactive groups: 0

Topological Properties
Globularity: 0.0151854	Sterimol/B1: 2.85388	Sterimol/B2: 3.09545	Sterimol/B3: 4.62503
Sterimol/B4: 4.70759	Sterimol/L: 17.4839

Surface and Volume Properties
Accessible surface: 549.078	Positive charged surface: 240.879	Negative charged surface: 308.199	Volume: 284
Hydrophobic surface: 403.409	Hydrophilic surface: 145.669

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.