MMsINC Database Search


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MMsINC code: MMs01533573

Type: Neutral
Formula: C₉H₁₃BrO

SMILES:

BrCC=1CC(CC(=O)C=1)(C)C

InChI:

InChI=1/C9H13BrO/c1-9(2)4-7(6-10)3-8(11)5-9/h3H,4-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4663 kcal/mol

Physical Properties
Molecular Weight: 217.106 g/mol	logS: -2.67572	SlogP: 2.6968	Reactive groups: 1

Topological Properties
Globularity: 0.257629	Sterimol/B1: 2.44551	Sterimol/B2: 2.91116	Sterimol/B3: 3.9079
Sterimol/B4: 5.76834	Sterimol/L: 11.0562

Surface and Volume Properties
Accessible surface: 365.977	Positive charged surface: 188.252	Negative charged surface: 177.726	Volume: 181.875
Hydrophobic surface: 194.126	Hydrophilic surface: 171.851

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.