MMsINC Database Search


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MMsINC code: MMs02358800

Type: Neutral
Formula: C₂₁H₁₅ClF₃NO₂

SMILES:

Clc1cc(Cc2ccccc2)c(OC(=O)Nc2ccccc2C(F)(F)F)cc1

InChI:

InChI=1/C21H15ClF3NO2/c22-16-10-11-19(15(13-16)12-14-6-2-1-3-7-14)28-20(27)26-18-9-5-4-8-17(18)21(23,24)25/h1-11,13H,12H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5907 kcal/mol

Physical Properties
Molecular Weight: 405.803 g/mol	logS: -6.98989	SlogP: 6.87197	Reactive groups: 0

Topological Properties
Globularity: 0.151846	Sterimol/B1: 2.35876	Sterimol/B2: 4.04013	Sterimol/B3: 4.61327
Sterimol/B4: 9.76366	Sterimol/L: 15.022

Surface and Volume Properties
Accessible surface: 620.417	Positive charged surface: 247.103	Negative charged surface: 373.314	Volume: 345.875
Hydrophobic surface: 500.368	Hydrophilic surface: 120.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.