MMsINC Database Search


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MMsINC code: MMs02672004

Type: Neutral
Formula: C₈H₉BrO₂

SMILES:

Brc1cc(cc(CO)c1O)C

InChI:

InChI=1/C8H9BrO2/c1-5-2-6(4-10)8(11)7(9)3-5/h2-3,10-11H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6573 kcal/mol

Physical Properties
Molecular Weight: 217.062 g/mol	logS: -2.35826	SlogP: 2.22182	Reactive groups: 0

Topological Properties
Globularity: 0.0413048	Sterimol/B1: 2.22515	Sterimol/B2: 2.52337	Sterimol/B3: 2.82695
Sterimol/B4: 7.06389	Sterimol/L: 9.31865

Surface and Volume Properties
Accessible surface: 364.592	Positive charged surface: 191.037	Negative charged surface: 173.555	Volume: 167
Hydrophobic surface: 274.799	Hydrophilic surface: 89.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.