MMsINC Database Search


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MMsINC code: MMs00003511

Type: Neutral
Formula: C₁₁H₉BrO₃

SMILES:

BrCC1=CC(Oc2c1ccc(OC)c2)=O

InChI:

InChI=1/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4078 kcal/mol

Physical Properties
Molecular Weight: 269.094 g/mol	logS: -3.9245	SlogP: 2.3925	Reactive groups: 1

Topological Properties
Globularity: 0.016479	Sterimol/B1: 2.37455	Sterimol/B2: 2.37681	Sterimol/B3: 3.77723
Sterimol/B4: 4.87127	Sterimol/L: 13.48

Surface and Volume Properties
Accessible surface: 414.64	Positive charged surface: 207.904	Negative charged surface: 206.736	Volume: 205.125
Hydrophobic surface: 248.61	Hydrophilic surface: 166.03

Pharmacophoric Properties
Hydrogen bond donors: 0	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.