MMsINC Database Search


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MMsINC code: MMs01736254

Type: Neutral
Formula: C₁₃H₁₅BrO₂

SMILES:

Brc1ccc(cc1)C(O)C1CCCCC1=O

InChI:

InChI=1/C13H15BrO2/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h5-8,11,13,16H,1-4H2/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6889 kcal/mol

Physical Properties
Molecular Weight: 283.165 g/mol	logS: -3.28364	SlogP: 3.3373	Reactive groups: 0

Topological Properties
Globularity: 0.136358	Sterimol/B1: 2.3189	Sterimol/B2: 3.44701	Sterimol/B3: 4.46263
Sterimol/B4: 4.87896	Sterimol/L: 13.6193

Surface and Volume Properties
Accessible surface: 449.448	Positive charged surface: 233.041	Negative charged surface: 216.407	Volume: 235.25
Hydrophobic surface: 382.549	Hydrophilic surface: 66.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.