MMsINC Database Search


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MMsINC code: MMs00004761

Type: Neutral
Formula: C₈H₆BrF₃O

SMILES:

BrCc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0361 kcal/mol

Physical Properties
Molecular Weight: 255.033 g/mol	logS: -3.6413	SlogP: 4.1664	Reactive groups: 1

Topological Properties
Globularity: 0.0544066	Sterimol/B1: 2.55923	Sterimol/B2: 2.84584	Sterimol/B3: 3.89964
Sterimol/B4: 4.84932	Sterimol/L: 12.0618

Surface and Volume Properties
Accessible surface: 373.309	Positive charged surface: 118.888	Negative charged surface: 254.421	Volume: 170.5
Hydrophobic surface: 156.601	Hydrophilic surface: 216.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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.