MMsINC Database Search


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MMsINC code: MMs01858688

Type: Neutral
Formula: C₂₂H₁₅BrO₃

SMILES:

Brc1ccccc1\C=C\1/Oc2c(ccc(OCc3ccccc3)c2)C/1=O

InChI:

InChI=1/C22H15BrO3/c23-19-9-5-4-8-16(19)12-21-22(24)18-11-10-17(13-20(18)26-21)25-14-15-6-2-1-3-7-15/h1-13H,14H2/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.588 kcal/mol

Physical Properties
Molecular Weight: 407.263 g/mol	logS: -7.45716	SlogP: 5.9107	Reactive groups: 1

Topological Properties
Globularity: 0.0295638	Sterimol/B1: 3.3485	Sterimol/B2: 3.78287	Sterimol/B3: 4.46526
Sterimol/B4: 4.74699	Sterimol/L: 20.2961

Surface and Volume Properties
Accessible surface: 642.122	Positive charged surface: 313.517	Negative charged surface: 328.605	Volume: 346.625
Hydrophobic surface: 606.704	Hydrophilic surface: 35.418

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.