MMsINC Database Search


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MMsINC code: MMs02964665

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)C/C(/Nc1ccc(O)cc1)=C\C

InChI:

InChI=1/C17H16BrNO2/c1-2-14(19-15-7-9-16(20)10-8-15)11-17(21)12-3-5-13(18)6-4-12/h2-10,19-20H,11H2,1H3/b14-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1559 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.46968	SlogP: 4.7434	Reactive groups: 0

Topological Properties
Globularity: 0.152398	Sterimol/B1: 2.54719	Sterimol/B2: 2.62593	Sterimol/B3: 5.00437
Sterimol/B4: 8.69429	Sterimol/L: 15.6449

Surface and Volume Properties
Accessible surface: 565.098	Positive charged surface: 274.607	Negative charged surface: 290.491	Volume: 298.25
Hydrophobic surface: 461.311	Hydrophilic surface: 103.787

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.