MMsINC Database Search


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MMsINC code: MMs00670016

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(NC(=O)C(Oc2ccccc2)CC)cc1C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO2/c1-2-15(24-12-6-4-3-5-7-12)16(23)22-11-8-9-14(18)13(10-11)17(19,20)21/h3-10,15H,2H2,1H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.427 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.75151	SlogP: 5.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0481726	Sterimol/B1: 2.49037	Sterimol/B2: 2.83936	Sterimol/B3: 4.37946
Sterimol/B4: 7.10812	Sterimol/L: 16.9475

Surface and Volume Properties
Accessible surface: 567.678	Positive charged surface: 248.006	Negative charged surface: 319.672	Volume: 300.375
Hydrophobic surface: 413.56	Hydrophilic surface: 154.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.