MMsINC Database Search


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MMsINC code: MMs00053760

Type: Neutral
Formula: C₈H₇BrF₂O

SMILES:

BrCc1cc(OC(F)F)ccc1

InChI:

InChI=1/C8H7BrF2O/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,8H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2589 kcal/mol

Physical Properties
Molecular Weight: 237.043 g/mol	logS: -2.58622	SlogP: 3.8692	Reactive groups: 1

Topological Properties
Globularity: 0.0580492	Sterimol/B1: 2.55423	Sterimol/B2: 2.58519	Sterimol/B3: 3.81998
Sterimol/B4: 5.29507	Sterimol/L: 11.2166

Surface and Volume Properties
Accessible surface: 366.51	Positive charged surface: 151.059	Negative charged surface: 215.451	Volume: 168.5
Hydrophobic surface: 179.473	Hydrophilic surface: 187.037

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.