MMsINC Database Search


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MMsINC code: MMs00081098

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1cc(ccc1OC)-c1ccccc1

InChI:

InChI=1/C13H11BrO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8452 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.95203	SlogP: 4.1247	Reactive groups: 0

Topological Properties
Globularity: 0.00579847	Sterimol/B1: 2.37366	Sterimol/B2: 2.37546	Sterimol/B3: 3.38778
Sterimol/B4: 6.04421	Sterimol/L: 14.2161

Surface and Volume Properties
Accessible surface: 443.794	Positive charged surface: 209.711	Negative charged surface: 221.867	Volume: 224.125
Hydrophobic surface: 440.923	Hydrophilic surface: 2.871

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.