MMsINC Database Search


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MMsINC code: MMs00746047

Type: Neutral
Formula: C₁₇H₁₄BrNO₂

SMILES:

Brc1ccccc1OCCOc1c2ncccc2ccc1

InChI:

InChI=1/C17H14BrNO2/c18-14-7-1-2-8-15(14)20-11-12-21-16-9-3-5-13-6-4-10-19-17(13)16/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6187 kcal/mol

Physical Properties
Molecular Weight: 344.208 g/mol	logS: -4.95891	SlogP: 4.4551	Reactive groups: 0

Topological Properties
Globularity: 0.0500326	Sterimol/B1: 2.29799	Sterimol/B2: 4.52568	Sterimol/B3: 5.07104
Sterimol/B4: 5.66751	Sterimol/L: 16.1501

Surface and Volume Properties
Accessible surface: 558.794	Positive charged surface: 304.787	Negative charged surface: 249.521	Volume: 292.25
Hydrophobic surface: 537.486	Hydrophilic surface: 21.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.