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MMsINC code: MMs01600965

Type: Neutral
Formula: C₁₆H₁₃BrO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3484 kcal/mol

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

Topological Properties
Globularity: 0.00311828	Sterimol/B1: 2.16586	Sterimol/B2: 2.51214	Sterimol/B3: 3.18957
Sterimol/B4: 5.52851	Sterimol/L: 17.0647

Surface and Volume Properties
Accessible surface: 513.148	Positive charged surface: 211.133	Negative charged surface: 302.015	Volume: 266.75
Hydrophobic surface: 478.305	Hydrophilic surface: 34.843

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.