MMsINC Database Search


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MMsINC code: MMs00721165

Type: Neutral
Formula: C₁₂H₁₇BrO₂

SMILES:

BrCCCCCOc1ccc(OC)cc1

InChI:

InChI=1/C12H17BrO2/c1-14-11-5-7-12(8-6-11)15-10-4-2-3-9-13/h5-8H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4947 kcal/mol

Physical Properties
Molecular Weight: 273.17 g/mol	logS: -3.18448	SlogP: 3.6392	Reactive groups: 1

Topological Properties
Globularity: 0.0182016	Sterimol/B1: 1.969	Sterimol/B2: 2.37508	Sterimol/B3: 2.3779
Sterimol/B4: 5.88796	Sterimol/L: 18.0092

Surface and Volume Properties
Accessible surface: 507.892	Positive charged surface: 317.218	Negative charged surface: 190.675	Volume: 240.75
Hydrophobic surface: 393.605	Hydrophilic surface: 114.287

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.