MMsINC Database Search


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MMsINC code: MMs00715720

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C15H11ClF3NO2/c16-11-3-7-13(8-4-11)22-9-14(21)20-12-5-1-10(2-6-12)15(17,18)19/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8711 kcal/mol

Physical Properties
Molecular Weight: 329.705 g/mol	logS: -5.22253	SlogP: 4.6878	Reactive groups: 0

Topological Properties
Globularity: 0.0141936	Sterimol/B1: 2.22085	Sterimol/B2: 2.83592	Sterimol/B3: 3.02972
Sterimol/B4: 5.02125	Sterimol/L: 18.6805

Surface and Volume Properties
Accessible surface: 543.183	Positive charged surface: 218.585	Negative charged surface: 324.598	Volume: 268.25
Hydrophobic surface: 385.862	Hydrophilic surface: 157.321

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.