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MMsINC code: MMs02542661

Type: Neutral
Formula: C₁₂H₁₆BrNO

SMILES:

Brc1ccc(OCCN2CCCC2)cc1

InChI:

InChI=1/C12H16BrNO/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5362 kcal/mol

Physical Properties
Molecular Weight: 270.17 g/mol	logS: -2.97592	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.105272	Sterimol/B1: 2.40051	Sterimol/B2: 3.30906	Sterimol/B3: 4.11297
Sterimol/B4: 4.75127	Sterimol/L: 15.3633

Surface and Volume Properties
Accessible surface: 476.77	Positive charged surface: 293.483	Negative charged surface: 183.287	Volume: 233.625
Hydrophobic surface: 469.681	Hydrophilic surface: 7.089

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

MMs02542662
OAKWOOD-ZINC00056522