MMsINC Database Search


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MMsINC code: MMs02990537

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2C)ccc1O

InChI:

InChI=1/C14H12BrNO2/c1-9-4-2-3-5-11(9)14(18)16-10-6-7-13(17)12(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)=80.3932 kcal/mol

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

Topological Properties
Globularity: 0.0172002	Sterimol/B1: 2.53854	Sterimol/B2: 2.73093	Sterimol/B3: 3.22564
Sterimol/B4: 6.58416	Sterimol/L: 14.7934

Surface and Volume Properties
Accessible surface: 485.005	Positive charged surface: 233.18	Negative charged surface: 251.825	Volume: 249.375
Hydrophobic surface: 415.096	Hydrophilic surface: 69.909

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.