MMsINC Database Search


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MMsINC code: MMs00048801

Type: Neutral
Formula: C₈H₉BrO

SMILES:

Brc1cc(ccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4789 kcal/mol

Physical Properties
Molecular Weight: 201.063 g/mol	logS: -2.99957	SlogP: 2.76612	Reactive groups: 0

Topological Properties
Globularity: 0.0277631	Sterimol/B1: 2.37752	Sterimol/B2: 2.51203	Sterimol/B3: 3.19927
Sterimol/B4: 5.93517	Sterimol/L: 10.9513

Surface and Volume Properties
Accessible surface: 355.65	Positive charged surface: 191.136	Negative charged surface: 164.514	Volume: 162.625
Hydrophobic surface: 352.958	Hydrophilic surface: 2.692

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

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Ions/Tautomers related molecules: no related molecules available.