MMsINC Database Search


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MMsINC code: MMs01750793

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)=81.9035 kcal/mol

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

Topological Properties
Globularity: 0.00708068	Sterimol/B1: 2.18685	Sterimol/B2: 2.53091	Sterimol/B3: 2.90624
Sterimol/B4: 6.73921	Sterimol/L: 14.2768

Surface and Volume Properties
Accessible surface: 479.738	Positive charged surface: 211.88	Negative charged surface: 267.858	Volume: 248.375
Hydrophobic surface: 384.873	Hydrophilic surface: 94.865

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.