MMsINC Database Search


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MMsINC code: MMs02317989

Type: Neutral
Formula: C₈H₅ClF₃NO

SMILES:

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

InChI:

InChI=1/C8H5ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-4H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3295 kcal/mol

Physical Properties
Molecular Weight: 223.581 g/mol	logS: -3.27409	SlogP: 3.2386	Reactive groups: 0

Topological Properties
Globularity: 0.0423177	Sterimol/B1: 2.25758	Sterimol/B2: 3.01094	Sterimol/B3: 3.25738
Sterimol/B4: 4.99823	Sterimol/L: 10.7651

Surface and Volume Properties
Accessible surface: 360.51	Positive charged surface: 139.292	Negative charged surface: 221.219	Volume: 162.875
Hydrophobic surface: 183.4	Hydrophilic surface: 177.11

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.