MMsINC Database Search


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MMsINC code: MMs03402951

Type: Neutral
Formula: C₁₆H₂₁BrO₂

SMILES:

Brc1cc(\C=C/C(=O)C)c(OCCCCCC)cc1

InChI:

InChI=1/C16H21BrO2/c1-3-4-5-6-11-19-16-10-9-15(17)12-14(16)8-7-13(2)18/h7-10,12H,3-6,11H2,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4222 kcal/mol

Physical Properties
Molecular Weight: 325.246 g/mol	logS: -5.41838	SlogP: 5.0104	Reactive groups: 1

Topological Properties
Globularity: 0.03802	Sterimol/B1: 2.98102	Sterimol/B2: 3.66006	Sterimol/B3: 3.66672
Sterimol/B4: 6.65787	Sterimol/L: 17.1387

Surface and Volume Properties
Accessible surface: 586.248	Positive charged surface: 355.172	Negative charged surface: 231.075	Volume: 296.875
Hydrophobic surface: 543.604	Hydrophilic surface: 42.644

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.