MMsINC Database Search


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MMsINC code: MMs01234863

Type: Neutral
Formula: C₁₉H₁₄BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1Oc1ccccc1

InChI:

InChI=1/C19H14BrNO2/c20-16-11-5-4-10-15(16)19(22)21-17-12-6-7-13-18(17)23-14-8-2-1-3-9-14/h1-13H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.716 kcal/mol

Physical Properties
Molecular Weight: 368.23 g/mol	logS: -6.22797	SlogP: 5.4937	Reactive groups: 0

Topological Properties
Globularity: 0.0531291	Sterimol/B1: 2.76706	Sterimol/B2: 3.4381	Sterimol/B3: 3.56352
Sterimol/B4: 8.05199	Sterimol/L: 16.0351

Surface and Volume Properties
Accessible surface: 577.85	Positive charged surface: 280.481	Negative charged surface: 297.37	Volume: 311.625
Hydrophobic surface: 555.668	Hydrophilic surface: 22.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.