MMsINC Database Search


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MMsINC code: MMs02223921

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccc(cc1)Cc1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1294 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.2297	SlogP: 3.74547	Reactive groups: 0

Topological Properties
Globularity: 0.157091	Sterimol/B1: 2.46388	Sterimol/B2: 3.47732	Sterimol/B3: 4.4759
Sterimol/B4: 5.34333	Sterimol/L: 13.0197

Surface and Volume Properties
Accessible surface: 441.662	Positive charged surface: 205.256	Negative charged surface: 236.407	Volume: 223.25
Hydrophobic surface: 389.651	Hydrophilic surface: 52.011

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.