MMsINC Database Search


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

MMsINC code: MMs02792541

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccc(cc1)-c1ccccc1CO

InChI:

InChI=1/C13H11BrO/c14-12-7-5-10(6-8-12)13-4-2-1-3-11(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)=57.6309 kcal/mol

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

Topological Properties
Globularity: 0.0792814	Sterimol/B1: 2.79622	Sterimol/B2: 2.9322	Sterimol/B3: 3.54886
Sterimol/B4: 5.91918	Sterimol/L: 13.5815

Surface and Volume Properties
Accessible surface: 438.1	Positive charged surface: 199.207	Negative charged surface: 234.709	Volume: 221.375
Hydrophobic surface: 383.855	Hydrophilic surface: 54.245

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.