MMsINC Database Search


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MMsINC code: MMs02550965

Type: Neutral
Formula: C₁₃H₉BrF₂O

SMILES:

Brc1ccc(cc1)COc1cc(F)ccc1F

InChI:

InChI=1/C13H9BrF2O/c14-10-3-1-9(2-4-10)8-17-13-7-11(15)5-6-12(13)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8216 kcal/mol

Physical Properties
Molecular Weight: 299.114 g/mol	logS: -4.88351	SlogP: 4.5727	Reactive groups: 0

Topological Properties
Globularity: 0.0864471	Sterimol/B1: 2.42007	Sterimol/B2: 3.62247	Sterimol/B3: 4.37674
Sterimol/B4: 4.81745	Sterimol/L: 15.5993

Surface and Volume Properties
Accessible surface: 466.381	Positive charged surface: 183.483	Negative charged surface: 282.898	Volume: 229.375
Hydrophobic surface: 459.648	Hydrophilic surface: 6.7329999999999

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.