MMsINC Database Search


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MMsINC code: MMs02483433

Type: Neutral
Formula: C₂₂H₁₇BrO₂

SMILES:

Brc1ccccc1C(=O)\C=C/c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H17BrO2/c23-21-9-5-4-8-20(21)22(24)15-12-17-10-13-19(14-11-17)25-16-18-6-2-1-3-7-18/h1-15H,16H2/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.085 kcal/mol

Physical Properties
Molecular Weight: 393.28 g/mol	logS: -6.87218	SlogP: 6.1906	Reactive groups: 1

Topological Properties
Globularity: 0.029607	Sterimol/B1: 2.96907	Sterimol/B2: 3.43963	Sterimol/B3: 3.6676
Sterimol/B4: 6.64103	Sterimol/L: 19.0935

Surface and Volume Properties
Accessible surface: 625.84	Positive charged surface: 313.199	Negative charged surface: 312.641	Volume: 347.125
Hydrophobic surface: 609.021	Hydrophilic surface: 16.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.