MMsINC Database Search


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MMsINC code: MMs00046183

Type: Neutral
Formula: C₈H₅ClF₃NO₂

SMILES:

Clc1cc(cnc1C(OC)=O)C(F)(F)F

InChI:

InChI=1/C8H5ClF3NO2/c1-15-7(14)6-5(9)2-4(3-13-6)8(10,11)12/h2-3H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9343 kcal/mol

Physical Properties
Molecular Weight: 239.58 g/mol	logS: -2.45223	SlogP: 2.8519	Reactive groups: 0

Topological Properties
Globularity: 0.0230851	Sterimol/B1: 2.37467	Sterimol/B2: 2.81484	Sterimol/B3: 3.19748
Sterimol/B4: 5.45987	Sterimol/L: 12.0324

Surface and Volume Properties
Accessible surface: 389.604	Positive charged surface: 179.065	Negative charged surface: 210.539	Volume: 172.125
Hydrophobic surface: 229.853	Hydrophilic surface: 159.751

Pharmacophoric Properties
Hydrogen bond donors: 0	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.