MMsINC Database Search


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MMsINC code: MMs02012583

Type: Neutral
Formula: C₁₇H₁₄BrNO₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)C2CC2)cc1

InChI:

InChI=1/C17H14BrNO2/c18-13-8-9-15(19-17(21)12-6-7-12)14(10-13)16(20)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3718 kcal/mol

Physical Properties
Molecular Weight: 344.208 g/mol	logS: -5.05903	SlogP: 4.0286	Reactive groups: 0

Topological Properties
Globularity: 0.183275	Sterimol/B1: 2.37168	Sterimol/B2: 3.04592	Sterimol/B3: 5.2032
Sterimol/B4: 10.5608	Sterimol/L: 11.3411

Surface and Volume Properties
Accessible surface: 540.289	Positive charged surface: 246.96	Negative charged surface: 293.329	Volume: 291.625
Hydrophobic surface: 441.792	Hydrophilic surface: 98.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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.