MMsINC Database Search


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MMsINC code: MMs02990391

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(NC(=O)c2cc(ccc2)C)ccc1O

InChI:

InChI=1/C14H12BrNO2/c1-9-3-2-4-10(7-9)14(18)16-11-5-6-13(17)12(15)8-11/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)=68.1131 kcal/mol

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

Topological Properties
Globularity: 0.0196471	Sterimol/B1: 2.53139	Sterimol/B2: 3.42156	Sterimol/B3: 3.72573
Sterimol/B4: 5.75768	Sterimol/L: 15.2587

Surface and Volume Properties
Accessible surface: 492.276	Positive charged surface: 235.4	Negative charged surface: 256.875	Volume: 252.5
Hydrophobic surface: 412.861	Hydrophilic surface: 79.415

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.