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MMsINC code: MMs00584694

Type: Neutral
Formula: C₁₆H₁₃BrO₂

SMILES:

Brc1cc(C)c(OC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C16H13BrO2/c1-12-11-14(17)8-9-15(12)19-16(18)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8458 kcal/mol

Physical Properties
Molecular Weight: 317.182 g/mol	logS: -5.25562	SlogP: 4.37632	Reactive groups: 0

Topological Properties
Globularity: 0.065755	Sterimol/B1: 2.3151	Sterimol/B2: 3.68798	Sterimol/B3: 4.00977
Sterimol/B4: 6.07116	Sterimol/L: 17.8758

Surface and Volume Properties
Accessible surface: 530.37	Positive charged surface: 230.308	Negative charged surface: 300.063	Volume: 272.625
Hydrophobic surface: 499.684	Hydrophilic surface: 30.686

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.