MMsINC Database Search


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MMsINC code: MMs00587367

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(C)c(O)cc1

InChI:

InChI=1/C14H12BrNO2/c1-9-8-10(6-7-13(9)17)16-14(18)11-4-2-3-5-12(11)15/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)=79.3856 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.24378	SlogP: 3.71542	Reactive groups: 0

Topological Properties
Globularity: 0.0213966	Sterimol/B1: 2.37466	Sterimol/B2: 2.60285	Sterimol/B3: 3.11506
Sterimol/B4: 6.58322	Sterimol/L: 14.6952

Surface and Volume Properties
Accessible surface: 482.995	Positive charged surface: 241.591	Negative charged surface: 241.404	Volume: 251
Hydrophobic surface: 415.62	Hydrophilic surface: 67.375

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.