MMsINC Database Search


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MMsINC code: MMs01750792

Type: Neutral
Formula: C₁₅H₉BrO₃

SMILES:

Brc1ccccc1\C=C/1\Oc2c(ccc(O)c2)C\1=O

InChI:

InChI=1/C15H9BrO3/c16-12-4-2-1-3-9(12)7-14-15(18)11-6-5-10(17)8-13(11)19-14/h1-8,17H/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9589 kcal/mol

Physical Properties
Molecular Weight: 317.138 g/mol	logS: -5.27693	SlogP: 3.7709	Reactive groups: 1

Topological Properties
Globularity: 0.0317267	Sterimol/B1: 2.24109	Sterimol/B2: 2.49136	Sterimol/B3: 4.06833
Sterimol/B4: 6.42935	Sterimol/L: 14.6271

Surface and Volume Properties
Accessible surface: 476.098	Positive charged surface: 222.386	Negative charged surface: 253.712	Volume: 248.125
Hydrophobic surface: 399.333	Hydrophilic surface: 76.765

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.