MMsINC Database Search


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MMsINC code: MMs02548393

Type: Neutral
Formula: C₁₉H₁₃BrF₂O

SMILES:

Brc1cc(ccc1)C(O)(c1cc(F)ccc1)c1cc(F)ccc1

InChI:

InChI=1/C19H13BrF2O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6324 kcal/mol

Physical Properties
Molecular Weight: 375.212 g/mol	logS: -6.37205	SlogP: 5.323	Reactive groups: 0

Topological Properties
Globularity: 0.419794	Sterimol/B1: 2.59106	Sterimol/B2: 3.62065	Sterimol/B3: 5.38236
Sterimol/B4: 8.80777	Sterimol/L: 11.7254

Surface and Volume Properties
Accessible surface: 536.913	Positive charged surface: 212.328	Negative charged surface: 324.586	Volume: 301.875
Hydrophobic surface: 516.274	Hydrophilic surface: 20.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.