MMsINC Database Search


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

MMsINC code: MMs00023588

Type: Neutral
Formula: C₁₂H₁₇BrO

SMILES:

Brc1ccc(OCCCCCC)cc1

InChI:

InChI=1/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.534 kcal/mol

Physical Properties
Molecular Weight: 257.171 g/mol	logS: -4.60029	SlogP: 4.4082	Reactive groups: 0

Topological Properties
Globularity: 0.0193752	Sterimol/B1: 2.37546	Sterimol/B2: 2.37654	Sterimol/B3: 3.86091
Sterimol/B4: 3.96826	Sterimol/L: 17.4535

Surface and Volume Properties
Accessible surface: 483.232	Positive charged surface: 279.836	Negative charged surface: 203.397	Volume: 232.5
Hydrophobic surface: 454	Hydrophilic surface: 29.232

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.