MMsINC Database Search


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MMsINC code: MMs00006936

Type: Neutral
Formula: C₈H₉BrO

SMILES:

Brc1ccc(cc1)C(O)C

InChI:

InChI=1/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1662 kcal/mol

Physical Properties
Molecular Weight: 201.063 g/mol	logS: -2.5735	SlogP: 2.5979	Reactive groups: 0

Topological Properties
Globularity: 0.117114	Sterimol/B1: 2.04168	Sterimol/B2: 3.43429	Sterimol/B3: 3.87256
Sterimol/B4: 3.94236	Sterimol/L: 11.5127

Surface and Volume Properties
Accessible surface: 353.891	Positive charged surface: 167.258	Negative charged surface: 186.633	Volume: 161.625
Hydrophobic surface: 287.48	Hydrophilic surface: 66.411

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

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Ions/Tautomers related molecules: no related molecules available.