MMsINC Database Search


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

MMsINC code: MMs00465695

Type: Neutral
Formula: C₈H₉BrO

SMILES:

BrCC(O)c1ccccc1

InChI:

InChI=1/C8H9BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6478 kcal/mol

Physical Properties
Molecular Weight: 201.063 g/mol	logS: -2.24943	SlogP: 2.2104	Reactive groups: 1

Topological Properties
Globularity: 0.110136	Sterimol/B1: 2.79044	Sterimol/B2: 3.32122	Sterimol/B3: 3.58426
Sterimol/B4: 3.83051	Sterimol/L: 11.568

Surface and Volume Properties
Accessible surface: 351.858	Positive charged surface: 153.709	Negative charged surface: 198.149	Volume: 161.125
Hydrophobic surface: 223.605	Hydrophilic surface: 128.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.