MMsINC Database Search


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MMsINC code: MMs02893832

Type: Neutral
Formula: C₈H₇BrF₂O

SMILES:

BrCc1c(F)cc(OC)cc1F

InChI:

InChI=1/C8H7BrF2O/c1-12-5-2-7(10)6(4-9)8(11)3-5/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5153 kcal/mol

Physical Properties
Molecular Weight: 237.043 g/mol	logS: -3.09231	SlogP: 3.1347	Reactive groups: 1

Topological Properties
Globularity: 0.0461284	Sterimol/B1: 2.39213	Sterimol/B2: 3.66877	Sterimol/B3: 3.79962
Sterimol/B4: 4.2975	Sterimol/L: 11.7658

Surface and Volume Properties
Accessible surface: 365.403	Positive charged surface: 177.062	Negative charged surface: 188.341	Volume: 169.375
Hydrophobic surface: 258.761	Hydrophilic surface: 106.642

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.