MMsINC Database Search


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MMsINC code: MMs01729127

Type: Neutral
Formula: C₁₆H₁₁BrO₂

SMILES:

Brc1cc2c(OC(=CC2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H11BrO2/c1-10-2-4-11(5-3-10)16-9-14(18)13-8-12(17)6-7-15(13)19-16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5963 kcal/mol

Physical Properties
Molecular Weight: 315.166 g/mol	logS: -6.1128	SlogP: 4.37372	Reactive groups: 1

Topological Properties
Globularity: 0.00374948	Sterimol/B1: 2.16807	Sterimol/B2: 2.51314	Sterimol/B3: 3.72173
Sterimol/B4: 5.21081	Sterimol/L: 16.638

Surface and Volume Properties
Accessible surface: 500.123	Positive charged surface: 215.918	Negative charged surface: 284.205	Volume: 262.375
Hydrophobic surface: 457.72	Hydrophilic surface: 42.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.