MMsINC Database Search


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MMsINC code: MMs01467622

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₃

SMILES:

Clc1ccc(NC(=O)COc2ccccc2C(=O)N)cc1C(F)(F)F

InChI:

InChI=1/C16H12ClF3N2O3/c17-12-6-5-9(7-11(12)16(18,19)20)22-14(23)8-25-13-4-2-1-3-10(13)15(21)24/h1-7H,8H2,(H2,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5697 kcal/mol

Physical Properties
Molecular Weight: 372.73 g/mol	logS: -5.47465	SlogP: 3.7867	Reactive groups: 0

Topological Properties
Globularity: 0.0199612	Sterimol/B1: 2.929	Sterimol/B2: 3.39387	Sterimol/B3: 3.41762
Sterimol/B4: 6.39859	Sterimol/L: 17.1178

Surface and Volume Properties
Accessible surface: 571.933	Positive charged surface: 261.053	Negative charged surface: 310.88	Volume: 295.75
Hydrophobic surface: 337.821	Hydrophilic surface: 234.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.