MMsINC Database Search


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MMsINC code: MMs02704740

Type: Neutral
Formula: C₁₃H₁₀BrFO

SMILES:

Brc1ccc(OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C13H10BrFO/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1737 kcal/mol

Physical Properties
Molecular Weight: 281.124 g/mol	logS: -4.58853	SlogP: 4.4336	Reactive groups: 0

Topological Properties
Globularity: 0.0857314	Sterimol/B1: 2.41988	Sterimol/B2: 3.40256	Sterimol/B3: 4.08915
Sterimol/B4: 4.81978	Sterimol/L: 15.8841

Surface and Volume Properties
Accessible surface: 457.482	Positive charged surface: 191.138	Negative charged surface: 266.344	Volume: 225.25
Hydrophobic surface: 449.134	Hydrophilic surface: 8.348

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.