MMsINC Database Search


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MMsINC code: MMs00020365

Type: Neutral
Formula: C₇H₇BrO₂

SMILES:

Brc1cc(OC)c(O)cc1

InChI:

InChI=1/C7H7BrO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3765 kcal/mol

Physical Properties
Molecular Weight: 203.035 g/mol	logS: -2.1637	SlogP: 2.1633	Reactive groups: 0

Topological Properties
Globularity: 0.0303217	Sterimol/B1: 2.33121	Sterimol/B2: 2.41397	Sterimol/B3: 4.38311
Sterimol/B4: 5.5164	Sterimol/L: 9.81775

Surface and Volume Properties
Accessible surface: 343.712	Positive charged surface: 181.891	Negative charged surface: 161.82	Volume: 151
Hydrophobic surface: 286.021	Hydrophilic surface: 57.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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.