MMsINC Database Search


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MMsINC code: MMs02784035

Type: Neutral
Formula: C₁₅H₁₄BrNO₃

SMILES:

Brc1cc(C(=O)Nc2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C15H14BrNO3/c1-19-12-6-4-11(5-7-12)17-15(18)13-9-10(16)3-8-14(13)20-2/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4823 kcal/mol

Physical Properties
Molecular Weight: 336.185 g/mol	logS: -4.54602	SlogP: 3.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0221848	Sterimol/B1: 2.61881	Sterimol/B2: 3.13981	Sterimol/B3: 4.15884
Sterimol/B4: 7.08275	Sterimol/L: 15.9932

Surface and Volume Properties
Accessible surface: 537.177	Positive charged surface: 315.607	Negative charged surface: 221.57	Volume: 276.375
Hydrophobic surface: 490.096	Hydrophilic surface: 47.081

Pharmacophoric Properties
Hydrogen bond donors: 1	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.