MMsINC Database Search


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MMsINC code: MMs00618627

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(ccc1O)C

InChI:

InChI=1/C14H12BrNO2/c1-9-5-6-13(17)12(7-9)16-14(18)10-3-2-4-11(15)8-10/h2-8,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0957 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.55723	SlogP: 3.71542	Reactive groups: 0

Topological Properties
Globularity: 0.0255198	Sterimol/B1: 2.31892	Sterimol/B2: 2.88941	Sterimol/B3: 2.92504
Sterimol/B4: 6.62762	Sterimol/L: 14.2506

Surface and Volume Properties
Accessible surface: 492.677	Positive charged surface: 232.079	Negative charged surface: 260.598	Volume: 251.375
Hydrophobic surface: 413.798	Hydrophilic surface: 78.879

Pharmacophoric Properties
Hydrogen bond donors: 2	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.