MMsINC Database Search


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MMsINC code: MMs02684874

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂

SMILES:

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

InChI:

InChI=1/C16H13ClF3NO2/c1-2-23-14-7-6-10(8-13(14)17)15(22)21-12-5-3-4-11(9-12)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)=87.1032 kcal/mol

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

Topological Properties
Globularity: 0.0179373	Sterimol/B1: 2.78031	Sterimol/B2: 3.1605	Sterimol/B3: 4.22564
Sterimol/B4: 5.1915	Sterimol/L: 17.5445

Surface and Volume Properties
Accessible surface: 554.321	Positive charged surface: 245.47	Negative charged surface: 308.851	Volume: 284.625
Hydrophobic surface: 391.868	Hydrophilic surface: 162.453

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.