MMsINC Database Search


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MMsINC code: MMs00732299

Type: Neutral
Formula: C₁₆H₁₄BrNO₂

SMILES:

Brc1ccccc1NC(=O)c1cc(OCC=C)ccc1

InChI:

InChI=1/C16H14BrNO2/c1-2-10-20-13-7-5-6-12(11-13)16(19)18-15-9-4-3-8-14(15)17/h2-9,11H,1,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3362 kcal/mol

Physical Properties
Molecular Weight: 332.197 g/mol	logS: -4.99187	SlogP: 4.2662	Reactive groups: 0

Topological Properties
Globularity: 0.0179181	Sterimol/B1: 2.45636	Sterimol/B2: 3.21124	Sterimol/B3: 3.37947
Sterimol/B4: 5.78116	Sterimol/L: 17.8657

Surface and Volume Properties
Accessible surface: 544.087	Positive charged surface: 256.462	Negative charged surface: 287.626	Volume: 281.75
Hydrophobic surface: 442.881	Hydrophilic surface: 101.206

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.