MMsINC Database Search


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MMsINC code: MMs02805387

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

BrCc1ccc(Oc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7159 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.23468	SlogP: 4.6402	Reactive groups: 1

Topological Properties
Globularity: 0.0986592	Sterimol/B1: 3.05231	Sterimol/B2: 3.60253	Sterimol/B3: 3.65677
Sterimol/B4: 4.78672	Sterimol/L: 14.5969

Surface and Volume Properties
Accessible surface: 446.717	Positive charged surface: 213.87	Negative charged surface: 232.847	Volume: 223.375
Hydrophobic surface: 347.936	Hydrophilic surface: 98.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.