MMsINC Database Search


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MMsINC code: MMs00005869

Type: Neutral
Formula: C₇H₇BrO₂

SMILES:

Brc1cc(CO)c(O)cc1

InChI:

InChI=1/C7H7BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6748 kcal/mol

Physical Properties
Molecular Weight: 203.035 g/mol	logS: -1.88434	SlogP: 1.9134	Reactive groups: 0

Topological Properties
Globularity: 0.0324835	Sterimol/B1: 2.34534	Sterimol/B2: 2.44812	Sterimol/B3: 4.25106
Sterimol/B4: 5.00326	Sterimol/L: 9.63488

Surface and Volume Properties
Accessible surface: 339.797	Positive charged surface: 164.163	Negative charged surface: 175.634	Volume: 149
Hydrophobic surface: 241.274	Hydrophilic surface: 98.523

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.