MMsINC Database Search


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MMsINC code: MMs02634837

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccc(cc1)COc1ccccc1

InChI:

InChI=1/C13H11BrO/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7185 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.29355	SlogP: 4.2945	Reactive groups: 0

Topological Properties
Globularity: 0.0866189	Sterimol/B1: 3.5878	Sterimol/B2: 3.61849	Sterimol/B3: 3.62159
Sterimol/B4: 3.89961	Sterimol/L: 15.5925

Surface and Volume Properties
Accessible surface: 460.018	Positive charged surface: 203.012	Negative charged surface: 257.006	Volume: 224.125
Hydrophobic surface: 449.485	Hydrophilic surface: 10.533

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.