MMsINC Database Search


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MMsINC code: MMs02548416

Type: Neutral
Formula: C₁₄H₁₀BrFO₂

SMILES:

Brc1cc(ccc1)C(=O)c1cc(F)c(OC)cc1

InChI:

InChI=1/C14H10BrFO2/c1-18-13-6-5-10(8-12(13)16)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7658 kcal/mol

Physical Properties
Molecular Weight: 309.134 g/mol	logS: -4.89344	SlogP: 3.8278	Reactive groups: 0

Topological Properties
Globularity: 0.0286374	Sterimol/B1: 2.83543	Sterimol/B2: 3.1311	Sterimol/B3: 4.72969
Sterimol/B4: 5.10741	Sterimol/L: 14.5795

Surface and Volume Properties
Accessible surface: 476.61	Positive charged surface: 223.32	Negative charged surface: 253.29	Volume: 241.5
Hydrophobic surface: 431.067	Hydrophilic surface: 45.543

Pharmacophoric Properties
Hydrogen bond donors: 0	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.