MMsINC Database Search


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MMsINC code: MMs02363869

Type: Neutral
Formula: C₁₉H₁₉BrO

SMILES:

BrC1(CCCCC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H19BrO/c20-19(13-5-2-6-14-19)18(21)17-11-9-16(10-12-17)15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.455 kcal/mol

Physical Properties
Molecular Weight: 343.264 g/mol	logS: -6.68084	SlogP: 6.054	Reactive groups: 0

Topological Properties
Globularity: 0.0329091	Sterimol/B1: 3.42466	Sterimol/B2: 3.49573	Sterimol/B3: 3.73539
Sterimol/B4: 5.28303	Sterimol/L: 16.6844

Surface and Volume Properties
Accessible surface: 530.06	Positive charged surface: 275.282	Negative charged surface: 244.161	Volume: 301.875
Hydrophobic surface: 453.922	Hydrophilic surface: 76.138

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.