MMsINC Database Search


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

MMsINC code: MMs02242530

Type: Neutral
Formula: C₈H₉BrO

SMILES:

Brc1ccccc1OCC

InChI:

InChI=1/C8H9BrO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6801 kcal/mol

Physical Properties
Molecular Weight: 201.063 g/mol	logS: -2.85286	SlogP: 2.8478	Reactive groups: 0

Topological Properties
Globularity: 0.0264113	Sterimol/B1: 2.37591	Sterimol/B2: 2.37657	Sterimol/B3: 4.0803
Sterimol/B4: 5.11164	Sterimol/L: 11.098

Surface and Volume Properties
Accessible surface: 358.116	Positive charged surface: 181.621	Negative charged surface: 176.495	Volume: 164.25
Hydrophobic surface: 334.476	Hydrophilic surface: 23.64

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.