MMsINC Database Search


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

MMsINC code: MMs00005812

Type: Neutral
Formula: C₉H₉BrO₂

SMILES:

BrCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8697 kcal/mol

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -2.72801	SlogP: 2.2213	Reactive groups: 1

Topological Properties
Globularity: 0.0495641	Sterimol/B1: 2.87668	Sterimol/B2: 2.8811	Sterimol/B3: 3.4612
Sterimol/B4: 4.69643	Sterimol/L: 11.4297

Surface and Volume Properties
Accessible surface: 384.053	Positive charged surface: 198.63	Negative charged surface: 185.423	Volume: 177.75
Hydrophobic surface: 277.185	Hydrophilic surface: 106.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.