MMsINC Database Search


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MMsINC code: MMs02548394

Type: Neutral
Formula: C₁₉H₁₃BrF₂O

SMILES:

Brc1cc(ccc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9326 kcal/mol

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

Topological Properties
Globularity: 0.397846	Sterimol/B1: 2.48098	Sterimol/B2: 3.45334	Sterimol/B3: 5.4588
Sterimol/B4: 8.27712	Sterimol/L: 13.0087

Surface and Volume Properties
Accessible surface: 537.502	Positive charged surface: 215.545	Negative charged surface: 321.957	Volume: 301.625
Hydrophobic surface: 516.862	Hydrophilic surface: 20.64

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.