MMsINC Database Search


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MMsINC code: MMs00020567

Type: Neutral
Formula: C₈H₆BrF₃O

SMILES:

BrCc1cc(OC(F)(F)F)ccc1

InChI:

InChI=1/C8H6BrF3O/c9-5-6-2-1-3-7(4-6)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)=39.839 kcal/mol

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

Topological Properties
Globularity: 0.0571277	Sterimol/B1: 2.55633	Sterimol/B2: 2.58543	Sterimol/B3: 3.81956
Sterimol/B4: 5.30279	Sterimol/L: 11.4547

Surface and Volume Properties
Accessible surface: 373.81	Positive charged surface: 118.023	Negative charged surface: 255.787	Volume: 171.375
Hydrophobic surface: 156.764	Hydrophilic surface: 217.046

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.