MMsINC Database Search


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MMsINC code: MMs02550410

Type: Neutral
Formula: C₁₃H₁₀BrFO

SMILES:

Brc1cc(OCc2ccc(F)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3208 kcal/mol

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

Topological Properties
Globularity: 0.0877182	Sterimol/B1: 2.61197	Sterimol/B2: 3.61098	Sterimol/B3: 3.6295
Sterimol/B4: 6.27389	Sterimol/L: 14.4068

Surface and Volume Properties
Accessible surface: 463.554	Positive charged surface: 193.673	Negative charged surface: 269.881	Volume: 226
Hydrophobic surface: 453.989	Hydrophilic surface: 9.565

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.