MMsINC Database Search


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

MMsINC code: MMs00043433

Type: Neutral
Formula: C₉H₁₁BrO₂

SMILES:

Brc1cc(OC)c(cc1OC)C

InChI:

InChI=1/C9H11BrO2/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1825 kcal/mol

Physical Properties
Molecular Weight: 231.089 g/mol	logS: -2.7365	SlogP: 2.77472	Reactive groups: 0

Topological Properties
Globularity: 0.0321859	Sterimol/B1: 2.00838	Sterimol/B2: 2.38295	Sterimol/B3: 2.51196
Sterimol/B4: 8.22637	Sterimol/L: 12.1643

Surface and Volume Properties
Accessible surface: 395.618	Positive charged surface: 254.352	Negative charged surface: 141.266	Volume: 187.625
Hydrophobic surface: 389.776	Hydrophilic surface: 5.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.