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MMsINC code: MMs02414335

Type: Neutral
Formula: C₁₆H₁₃BrO

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C16H13BrO/c1-12-2-4-13(5-3-12)6-11-16(18)14-7-9-15(17)10-8-14/h2-11H,1H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.986 kcal/mol

Physical Properties
Molecular Weight: 301.183 g/mol	logS: -5.52782	SlogP: 4.65362	Reactive groups: 1

Topological Properties
Globularity: 0.00311509	Sterimol/B1: 2.16698	Sterimol/B2: 2.51214	Sterimol/B3: 3.25812
Sterimol/B4: 5.32661	Sterimol/L: 17.0489

Surface and Volume Properties
Accessible surface: 513.336	Positive charged surface: 211.061	Negative charged surface: 302.275	Volume: 265
Hydrophobic surface: 478.494	Hydrophilic surface: 34.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.