MMsINC Database Search


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MMsINC code: MMs02792074

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1cc(ccc1)-c1ccccc1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2897 kcal/mol

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

Topological Properties
Globularity: 0.0900879	Sterimol/B1: 3.01357	Sterimol/B2: 3.54672	Sterimol/B3: 3.67825
Sterimol/B4: 5.84646	Sterimol/L: 12.1151

Surface and Volume Properties
Accessible surface: 434.486	Positive charged surface: 197.886	Negative charged surface: 232.417	Volume: 221.5
Hydrophobic surface: 380.242	Hydrophilic surface: 54.244

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.