MMsINC Database Search


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MMsINC code: MMs02253351

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1ccccc1-c1ccc(OC(=O)CCC)cc1

InChI:

InChI=1/C16H15BrO2/c1-2-5-16(18)19-13-10-8-12(9-11-13)14-6-3-4-7-15(14)17/h3-4,6-11H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0578 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -5.97216	SlogP: 4.8216	Reactive groups: 0

Topological Properties
Globularity: 0.032618	Sterimol/B1: 2.61309	Sterimol/B2: 3.87051	Sterimol/B3: 4.21925
Sterimol/B4: 4.5041	Sterimol/L: 17.3279

Surface and Volume Properties
Accessible surface: 531.972	Positive charged surface: 284.974	Negative charged surface: 243.436	Volume: 274.5
Hydrophobic surface: 476.439	Hydrophilic surface: 55.533

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.