MMsINC Database Search


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MMsINC code: MMs00020947

Type: Neutral
Formula: C₈H₉BrO

SMILES:

Brc1cc(OCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2859 kcal/mol

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

Topological Properties
Globularity: 0.0260903	Sterimol/B1: 2.3745	Sterimol/B2: 2.37598	Sterimol/B3: 3.77342
Sterimol/B4: 5.3703	Sterimol/L: 11.0957

Surface and Volume Properties
Accessible surface: 360.992	Positive charged surface: 176.783	Negative charged surface: 184.208	Volume: 162.375
Hydrophobic surface: 330.495	Hydrophilic surface: 30.497

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.