MMsINC Database Search


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MMsINC code: MMs02483434

Type: Neutral
Formula: C₂₂H₁₇BrO₂

SMILES:

Brc1cc(ccc1)C(=O)\C=C/c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H17BrO2/c23-20-8-4-7-19(15-20)22(24)14-11-17-9-12-21(13-10-17)25-16-18-5-2-1-3-6-18/h1-15H,16H2/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.7 kcal/mol

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

Topological Properties
Globularity: 0.0291176	Sterimol/B1: 2.96159	Sterimol/B2: 3.44449	Sterimol/B3: 3.69586
Sterimol/B4: 6.61995	Sterimol/L: 20.5044

Surface and Volume Properties
Accessible surface: 643.714	Positive charged surface: 305.28	Negative charged surface: 338.434	Volume: 349
Hydrophobic surface: 619.356	Hydrophilic surface: 24.358

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.