MMsINC Database Search


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MMsINC code: MMs02791305

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccccc1-c1cc(ccc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2873 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.67267	SlogP: 3.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0811277	Sterimol/B1: 2.20924	Sterimol/B2: 2.35338	Sterimol/B3: 4.43371
Sterimol/B4: 5.98792	Sterimol/L: 12.3867

Surface and Volume Properties
Accessible surface: 435.432	Positive charged surface: 215.782	Negative charged surface: 215.749	Volume: 220
Hydrophobic surface: 371.624	Hydrophilic surface: 63.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.