MMsINC Database Search


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MMsINC code: MMs00724121

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(NC(=O)CCCOc2ccccc2)cc1C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO2/c18-15-9-8-12(11-14(15)17(19,20)21)22-16(23)7-4-10-24-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1604 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.30622	SlogP: 5.468	Reactive groups: 0

Topological Properties
Globularity: 0.0159135	Sterimol/B1: 3.00788	Sterimol/B2: 3.27732	Sterimol/B3: 3.56628
Sterimol/B4: 4.79369	Sterimol/L: 19.765

Surface and Volume Properties
Accessible surface: 595.185	Positive charged surface: 281.123	Negative charged surface: 314.063	Volume: 302.75
Hydrophobic surface: 450.959	Hydrophilic surface: 144.226

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.