MMsINC Database Search


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MMsINC code: MMs02127503

Type: Neutral
Formula: C₁₃H₉BrFNO₂

SMILES:

Brc1cc(C(=O)Nc2ccc(F)cc2)c(O)cc1

InChI:

InChI=1/C13H9BrFNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.042 kcal/mol

Physical Properties
Molecular Weight: 310.122 g/mol	logS: -4.37829	SlogP: 3.5461	Reactive groups: 0

Topological Properties
Globularity: 0.0254477	Sterimol/B1: 2.20607	Sterimol/B2: 3.23802	Sterimol/B3: 3.37939
Sterimol/B4: 6.16912	Sterimol/L: 14.5079

Surface and Volume Properties
Accessible surface: 469.48	Positive charged surface: 200.136	Negative charged surface: 269.344	Volume: 236.625
Hydrophobic surface: 395.434	Hydrophilic surface: 74.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.