MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00007223

Type: Neutral
Formula: C₁₂H₉BrO

SMILES:

Brc1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7661 kcal/mol

Physical Properties
Molecular Weight: 249.107 g/mol	logS: -4.5397	SlogP: 3.8217	Reactive groups: 0

Topological Properties
Globularity: 0.00331021	Sterimol/B1: 2.14282	Sterimol/B2: 2.32429	Sterimol/B3: 2.421
Sterimol/B4: 4.8344	Sterimol/L: 14.2151

Surface and Volume Properties
Accessible surface: 412.854	Positive charged surface: 162.152	Negative charged surface: 239.631	Volume: 203.5
Hydrophobic surface: 361.134	Hydrophilic surface: 51.72

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.