MMsINC Database Search


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MMsINC code: MMs00022985

Type: Neutral
Formula: C₈H₆ClF₃O

SMILES:

Clc1ccc(cc1C(F)(F)F)CO

InChI:

InChI=1/C8H6ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3,13H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6373 kcal/mol

Physical Properties
Molecular Weight: 210.582 g/mol	logS: -2.94674	SlogP: 3.429	Reactive groups: 0

Topological Properties
Globularity: 0.0654528	Sterimol/B1: 2.45393	Sterimol/B2: 2.87609	Sterimol/B3: 3.05847
Sterimol/B4: 5.47591	Sterimol/L: 10.3571

Surface and Volume Properties
Accessible surface: 353.316	Positive charged surface: 135.979	Negative charged surface: 217.337	Volume: 157.5
Hydrophobic surface: 195.482	Hydrophilic surface: 157.834

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.